4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile

C25H21ClN2O2 — CID 59551979

IUPAC4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile
SMILESN#Cc1ccc(O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)N2CCCC2=O)cc1
InChIInChI=1S/C25H21ClN2O2/c26-21-12-10-20(11-13-21)25(30-22-14-8-18(17-27)9-15-22)24(19-5-2-1-3-6-19)28-16-4-7-23(28)29/h1-3,5-6,8-15,24-25H,4,7,16H2/t24-,25+/m1/s1
InChIKeyYWUSJFYQJBRJNW-RPBOFIJWSA-N
MW416.91 g/mol
LogP5.70
Rot. Bonds6

About 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile

4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile (PubChem CID 59551979) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile
PubChem CID59551979
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile
SMILESN#Cc1ccc(O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)N2CCCC2=O)cc1
InChIInChI=1S/C25H21ClN2O2/c26-21-12-10-20(11-13-21)25(30-22-14-8-18(17-27)9-15-22)24(19-5-2-1-3-6-19)28-16-4-7-23(28)29/h1-3,5-6,8-15,24-25H,4,7,16H2/t24-,25+/m1/s1
InChIKeyYWUSJFYQJBRJNW-RPBOFIJWSA-N
XLogP5.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile?
The IUPAC name of 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile (CID 59551979) is 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile is N#Cc1ccc(O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)N2CCCC2=O)cc1.
What is the InChIKey of 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile?
The InChIKey is YWUSJFYQJBRJNW-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c26-21-12-10-20(11-13-21)25(30-22-14-8-18(17-27)9-15-22)24(19-5-2-1-3-6-19)28-16-4-7-23(28)29/h1-3,5-6,8-15,24-25H,4,7,16H2/t24-,25+/m1/s1.
What are the key properties of 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile?
4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile has a molecular weight of 416.91 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-(4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-phenylethoxy]benzonitrile is sourced from PubChem (CID 59551979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).