(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile

C23H17Cl2NO — CID 980020

IUPAC(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
SMILESN#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17Cl2NO/c24-20-12-7-13-21(25)23(20)19(15-26)18(16-8-3-1-4-9-16)14-22(27)17-10-5-2-6-11-17/h1-13,18-19H,14H2/t18-,19-/m1/s1
InChIKeyGJUKEXQFCDFTSI-RTBURBONSA-N
MW394.30 g/mol
LogP6.66
Rot. Bonds6

About (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile

(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile (PubChem CID 980020) has the molecular formula C23H17Cl2NO and a molecular weight of 394.30 g/mol. Its IUPAC name is (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile.

Molecular Properties

Compound Name(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
PubChem CID980020
Molecular FormulaC23H17Cl2NO
Molecular Weight394.30 g/mol
Exact Mass393.07
IUPAC Name(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
SMILESN#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17Cl2NO/c24-20-12-7-13-21(25)23(20)19(15-26)18(16-8-3-1-4-9-16)14-22(27)17-10-5-2-6-11-17/h1-13,18-19H,14H2/t18-,19-/m1/s1
InChIKeyGJUKEXQFCDFTSI-RTBURBONSA-N
XLogP6.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
CID 101460540
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
4-cyano-3,4-diphenylbutanoate
CID 20501978
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile?
The IUPAC name of (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile (CID 980020) is (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile.
What is the SMILES notation for (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile?
The canonical SMILES for (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile is N#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile?
The InChIKey is GJUKEXQFCDFTSI-RTBURBONSA-N. The full InChI is InChI=1S/C23H17Cl2NO/c24-20-12-7-13-21(25)23(20)19(15-26)18(16-8-3-1-4-9-16)14-22(27)17-10-5-2-6-11-17/h1-13,18-19H,14H2/t18-,19-/m1/s1.
What are the key properties of (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile?
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile has a molecular weight of 394.30 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile is sourced from PubChem (CID 980020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).