7612-0014 Screening compound: 4-[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

7612-0014 Screening compound: 4-[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
7612-0014 Screening compound: 4-[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 7612-0014
4-[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

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

7612-0014

Molecular Formula

C25H15NO5 (C25 H15 NO5)

Compound Name

4-[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

IUPAC name

4-[(4Z)-2-(2H-13-benzodioxol-5-yl)-4H-chromen-4-ylidene]-2-phenyl-45-dihydro-13-oxazol-5-one

SMILES

O=C1OC(c2ccccc2)=N/C1=C1\c(cccc2)c2OC(c(cc2)cc3c2OCO3)=C1

InChI

InChI=1S/C25H15NO5/c27-25-23(26-24(31-25)15-6-2-1-3-7-15)18-13-21(30-19-9-5-4-8-17(18)19)16-10-11-20-22(12-16)29-14-28-20/h1-13H,14H2

InChI Key

RWOAORARPOUTQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06494466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.115

Distribution Coefficient, logD

5.115

Water Solubility, LogSw

-5.42

Polar Surface Area

56.210

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

7612-0014 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7612-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7612-0014?
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What is the minimum amount of 7612-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7612-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7612-0014
  • 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 7612-0014 available by request