2539-4054 Screening compound: propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2539-4054 Screening compound: propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2539-4054 Screening compound: propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2539-4054
propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-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

2539-4054

Molecular Formula

C30H34ClNO5 (C30 H34 ClNO5)

Compound Name

propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propan-2-yl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCOc(ccc(C1C(C(CC(C2)c(cc3)ccc3Cl)=O)=C2NC(C)=C1C(OC(C)C)=O)c1)c1OC

InChI

InChI=1S/C30H34ClNO5/c1-6-13-36-25-12-9-20(16-26(25)35-5)28-27(30(34)37-17(2)3)18(4)32-23-14-21(15-24(33)29(23)28)19-7-10-22(31)11-8-19/h7-12,16-17,21,28,32H,6,13-15H2,1-5H3

InChI Key

XFHJHCYKLAVHCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01590167

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.06

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.739

Distribution Coefficient, logD

2.258

Water Solubility, LogSw

-6.48

Polar Surface Area

59.217

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

2539-4054 in Drug Discovery

Included in Screening Libraries

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 2539-4054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2539-4054?
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What is the minimum amount of 2539-4054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2539-4054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2539-4054
  • 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 2539-4054 available by request