2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile

C30H23ClN2O — CID 101460540

IUPAC2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
SMILESN#CC(N=C(c1ccccc1)c1ccccc1)C(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C30H23ClN2O/c31-26-18-16-23(17-19-26)29(34)20-27(22-10-4-1-5-11-22)28(21-32)33-30(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27-28H,20H2
InChIKeyRJUVXEAUJLWYNN-UHFFFAOYSA-N
MW462.98 g/mol
LogP7.13
Rot. Bonds8

About 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile

2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile (PubChem CID 101460540) has the molecular formula C30H23ClN2O and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
PubChem CID101460540
Molecular FormulaC30H23ClN2O
Molecular Weight462.98 g/mol
Exact Mass462.15
IUPAC Name2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
SMILESN#CC(N=C(c1ccccc1)c1ccccc1)C(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C30H23ClN2O/c31-26-18-16-23(17-19-26)29(34)20-27(22-10-4-1-5-11-22)28(21-32)33-30(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27-28H,20H2
InChIKeyRJUVXEAUJLWYNN-UHFFFAOYSA-N
XLogP7.13
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile (CID 101460540) is 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile is N#CC(N=C(c1ccccc1)c1ccccc1)C(CC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile?
The InChIKey is RJUVXEAUJLWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O/c31-26-18-16-23(17-19-26)29(34)20-27(22-10-4-1-5-11-22)28(21-32)33-30(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27-28H,20H2.
What are the key properties of 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile?
2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile has a molecular weight of 462.98 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile is sourced from PubChem (CID 101460540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).