3454-0123 Screening compound: 2-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione

3454-0123 Screening compound: 2-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione
3454-0123 Screening compound: 2-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3454-0123
2-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3454-0123

Molecular Formula

C23H19NO5 (C23 H19 NO5)

Compound Name

2-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-[4-(benzyloxy)phenyl]-45-dimethoxy-23-dihydro-1H-isoindole-13-dione

SMILES

COc(c(OC)c1C(N2c(cc3)ccc3OCc3ccccc3)=O)ccc1C2=O

InChI

InChI=1S/C23H19NO5/c1-27-19-13-12-18-20(21(19)28-2)23(26)24(22(18)25)16-8-10-17(11-9-16)29-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3

InChI Key

VTWHJOCWDBEUNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01459453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.209

Distribution Coefficient, logD

3.209

Water Solubility, LogSw

-3.53

Polar Surface Area

51.455

Acid Dissociation Constant (pKa)

29.40

Base Dissociation Constant (pKb)

-4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

3454-0123 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cardiovascular Library (22201 compounds)

Dark Chemical Matter Library (18430 compounds)

Lipid Metabolism Library (9174 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cardiovascular
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3454-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3454-0123?
Check Price and Availability of 3454-0123, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3454-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3454-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3454-0123
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3454-0123 available by request