4031-0592 Screening compound: 4-[(1E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid

4031-0592 Screening compound: 4-[(1E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid
4031-0592 Screening compound: 4-[(1E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4031-0592
4-[(1E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid

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

4031-0592

Molecular Formula

C18H14O5 (C18 H14 O5)

Compound Name

4-[(1E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid

IUPAC name

4-[(1E)-3-(23-dihydro-14-benzodioxin-6-yl)-3-oxoprop-1-en-1-yl]benzoic acid

SMILES

OC(c1ccc(/C=C/C(c(cc2)cc3c2OCCO3)=O)cc1)=O

InChI

InChI=1S/C18H14O5/c19-15(7-3-12-1-4-13(5-2-12)18(20)21)14-6-8-16-17(11-14)23-10-9-22-16/h1-8,11H,9-10H2,(H,20,21)

InChI Key

MQJLFZGKJALFIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00981105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.728

Distribution Coefficient, logD

-0.878

Water Solubility, LogSw

-2.91

Polar Surface Area

57.445

Acid Dissociation Constant (pKa)

3.79

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4031-0592 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4031-0592 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4031-0592?
Check Price and Availability of 4031-0592, 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 4031-0592 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4031-0592
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4031-0592
  • 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 4031-0592 available by request