8016-6940 Screening compound: 3-{(Z)-1-[4-(trifluoromethoxy)anilino]methylidene}-2H-chromene-2,4-dione

8016-6940 Screening compound: 3-{(Z)-1-[4-(trifluoromethoxy)anilino]methylidene}-2H-chromene-2,4-dione
8016-6940 Screening compound: 3-{(Z)-1-[4-(trifluoromethoxy)anilino]methylidene}-2H-chromene-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6940
3-{(Z)-1-[4-(trifluoromethoxy)anilino]methylidene}-2H-chromene-2,4-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

8016-6940

Molecular Formula

C17H10F3NO4 (C17 H10 F3 NO4)

Compound Name

3-{(Z)-1-[4-(trifluoromethoxy)anilino]methylidene}-2H-chromene-2,4-dione

IUPAC name

(3Z)-3-({[4-(trifluoromethoxy)phenyl]amino}methylidene)-34-dihydro-2H-1-benzopyran-24-dione

SMILES

O=C(/C1=C/Nc(cc2)ccc2OC(F)(F)F)c(cccc2)c2OC1=O

InChI

InChI=1S/C17H10F3NO4/c18-17(19,20)25-11-7-5-10(6-8-11)21-9-13-15(22)12-3-1-2-4-14(12)24-16(13)23/h1-9,21H

InChI Key

AHAXUKGLHSRDLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.27

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.005

Distribution Coefficient, logD

4.005

Water Solubility, LogSw

-4.59

Polar Surface Area

51.573

Acid Dissociation Constant (pKa)

10.65

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.88

8016-6940 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 8016-6940 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6940?
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What is the minimum amount of 8016-6940 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6940
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6940
  • 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 8016-6940 available by request