Y040-7727 Screening compound: 3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one

Y040-7727 Screening compound: 3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one
Y040-7727 Screening compound: 3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-7727
3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-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

Y040-7727

Molecular Formula

C24H18ClNO5 (C24 H18 ClNO5)

Compound Name

3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one

IUPAC name

3-benzyl-6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one

SMILES

CC(c(c(O1)c2)cc(Cl)c2OCc(cc2)ccc2[N+]([O-])=O)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C24H18ClNO5/c1-15-19-12-21(25)23(30-14-17-7-9-18(10-8-17)26(28)29)13-22(19)31-24(27)20(15)11-16-5-3-2-4-6-16/h2-10,12-13H,11,14H2,1H3

InChI Key

QBRHZGCSJOFBJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03713015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.421

Distribution Coefficient, logD

6.421

Water Solubility, LogSw

-6.16

Polar Surface Area

61.584

Acid Dissociation Constant (pKa)

26.26

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

Y040-7727 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 Y040-7727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-7727?
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What is the minimum amount of Y040-7727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-7727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-7727
  • 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 Y040-7727 available by request