8016-1733 Screening compound: dimethyl 2-[2-(4-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)butyl]malonate

8016-1733 Screening compound: dimethyl 2-[2-(4-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)butyl]malonate
8016-1733 Screening compound: dimethyl 2-[2-(4-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)butyl]malonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1733
dimethyl 2-[2-(4-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)butyl]malonate

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

8016-1733

Molecular Formula

C24H27ClO7 (C24 H27 ClO7)

Compound Name

dimethyl 2-[2-(4-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)butyl]malonate

IUPAC name

13-dimethyl 2-[3-(4-chlorophenyl)-1-(34-dimethoxyphenyl)-2-ethyl-3-oxopropyl]propanedioate

SMILES

CCC(C(C(C(OC)=O)C(OC)=O)c(cc1)cc(OC)c1OC)C(c(cc1)ccc1Cl)=O

InChI

InChI=1S/C24H27ClO7/c1-6-17(22(26)14-7-10-16(25)11-8-14)20(21(23(27)31-4)24(28)32-5)15-9-12-18(29-2)19(13-15)30-3/h7-13,17,20-21H,6H2,1-5H3

InChI Key

DHVMVVNERQBUOX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04154746

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.93

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.405

Distribution Coefficient, logD

4.403

Water Solubility, LogSw

-4.91

Polar Surface Area

71.314

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

8016-1733 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 8016-1733 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1733?
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What is the minimum amount of 8016-1733 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1733
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1733
  • 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 8016-1733 available by request