C378-0533 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

C378-0533 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
C378-0533 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C378-0533
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

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

C378-0533

Molecular Formula

C29H29NO5 (C29 H29 NO5)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

SMILES

CCOc(ccc(CCNC(C(O1)=C(c2ccc(C)cc2)c(cccc2)c2C1=O)=O)c1)c1OCC

InChI

InChI=1S/C29H29NO5/c1-4-33-24-15-12-20(18-25(24)34-5-2)16-17-30-28(31)27-26(21-13-10-19(3)11-14-21)22-8-6-7-9-23(22)29(32)35-27/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,31)

InChI Key

ZDTMKJGIBZBEHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.315

Distribution Coefficient, logD

4.315

Water Solubility, LogSw

-4.40

Polar Surface Area

59.643

Acid Dissociation Constant (pKa)

13.75

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

C378-0533 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

References: we are preparing a list of scientific research reports with C378-0533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C378-0533?
Check Price and Availability of C378-0533, 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 C378-0533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C378-0533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C378-0533
  • 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 C378-0533 available by request