5782-4272 Screening compound: 4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

5782-4272 Screening compound: 4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
5782-4272 Screening compound: 4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5782-4272
4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-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

5782-4272

Molecular Formula

C23H18ClNO4 (C23 H18 ClNO4)

Compound Name

4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

O=C(COc(cc1)ccc1N(C(C1C2C3C=CC1C3)=O)C2=O)c(cc1)ccc1Cl

InChI

InChI=1S/C23H18ClNO4/c24-16-5-3-13(4-6-16)19(26)12-29-18-9-7-17(8-10-18)25-22(27)20-14-1-2-15(11-14)21(20)23(25)28/h1-10,14-15,20-21H,11-12H2

InChI Key

RLCLQYOWGDOQQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145746

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.85

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.025

Distribution Coefficient, logD

3.025

Water Solubility, LogSw

-3.74

Polar Surface Area

50.199

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

-4.88

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

26.10

5782-4272 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 5782-4272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5782-4272?
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What is the minimum amount of 5782-4272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5782-4272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5782-4272
  • 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 5782-4272 available by request