3-[4-(4-chlorophenoxy)phenoxy]-1-[5-(4-chlorophenyl)tetrazol-2-yl]butan-2-one

CovInDB Inhibitor

CI005078

Name

3-[4-(4-chlorophenoxy)phenoxy]-1-[5-(4-chlorophenyl)tetrazol-2-yl]butan-2-one

Molecular Formula

C₂₃H₁₈Cl₂N₄O₃

Molecular Weight

468.0755958 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

3-[4-(4-chlorophenoxy)phenoxy]-1-[5-(4-chlorophenyl)tetrazol-2-yl]butan-2-one

InChI

InChI=1S/C23H18Cl2N4O3/c1-15(22(30)14-29-27-23(26-28-29)16-2-4-17(24)5-3-16)31-19-10-12-21(13-11-19)32-20-8-6-18(25)7-9-20/h2-13,15H,14H2,1H3

InChI Key

ZJIPHJPLFUBJKP-UHFFFAOYSA-N

Canonical SMILES

CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

468.0755958 g/mol

Computed by RDKit

logP

5.288

Computed by ALOGPS

logS

-5.789

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

79.13 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.