3796-0461 Screening compound: 2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

3796-0461 Screening compound: 2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
3796-0461 Screening compound: 2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3796-0461
2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

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

3796-0461

Molecular Formula

C22H16ClNO8 (C22 H16 ClNO8)

Compound Name

2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

IUPAC name

2-[4-(4-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 46-dimethyl-2-oxo-2H-pyran-5-carboxylate

SMILES

CC(C(C(OCC(c(cc1)ccc1Oc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=O)=C(C)O1)=CC1=O

InChI

InChI=1S/C22H16ClNO8/c1-12-9-20(26)31-13(2)21(12)22(27)30-11-18(25)14-3-6-16(7-4-14)32-19-8-5-15(23)10-17(19)24(28)29/h3-10H,11H2,1-2H3

InChI Key

SNARXHMCQLEWIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02914542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.82

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.747

Water Solubility, LogSw

-4.50

Polar Surface Area

95.064

Acid Dissociation Constant (pKa)

23.04

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

3796-0461 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3796-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3796-0461?
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What is the minimum amount of 3796-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3796-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3796-0461
  • 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 3796-0461 available by request