2539-4066 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2539-4066 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2539-4066 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2539-4066
propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-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

2539-4066

Molecular Formula

C33H32ClNO4 (C33 H32 ClNO4)

Compound Name

propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)OC(C(C1c(cc2)ccc2OCc2ccccc2)=C(C)NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O)=O

InChI

InChI=1S/C33H32ClNO4/c1-20(2)39-33(37)30-21(3)35-28-17-25(23-9-13-26(34)14-10-23)18-29(36)32(28)31(30)24-11-15-27(16-12-24)38-19-22-7-5-4-6-8-22/h4-16,20,25,31,35H,17-19H2,1-3H3

InChI Key

USWBDKKZZPZARV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01590177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.07

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.476

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-6.62

Polar Surface Area

51.310

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

2539-4066 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2539-4066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2539-4066?
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What is the minimum amount of 2539-4066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2539-4066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2539-4066
  • 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 2539-4066 available by request