1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile

C22H17ClN2O — CID 4963129

IUPAC1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=C(C=CC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17ClN2O/c23-21-9-7-20(8-10-21)22(26)11-6-18-12-19(13-24)16-25(15-18)14-17-4-2-1-3-5-17/h1-11,15-16H,12,14H2
InChIKeyPUTKZIKDXXDYOQ-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.28
Rot. Bonds5

About 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile

1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile (PubChem CID 4963129) has the molecular formula C22H17ClN2O and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile
PubChem CID4963129
Molecular FormulaC22H17ClN2O
Molecular Weight360.84 g/mol
Exact Mass360.10
IUPAC Name1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=C(C=CC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17ClN2O/c23-21-9-7-20(8-10-21)22(26)11-6-18-12-19(13-24)16-25(15-18)14-17-4-2-1-3-5-17/h1-11,15-16H,12,14H2
InChIKeyPUTKZIKDXXDYOQ-UHFFFAOYSA-N
XLogP5.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
CID 102245090
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile (CID 4963129) is 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile is N#CC1=CN(Cc2ccccc2)C=C(C=CC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile?
The InChIKey is PUTKZIKDXXDYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O/c23-21-9-7-20(8-10-21)22(26)11-6-18-12-19(13-24)16-25(15-18)14-17-4-2-1-3-5-17/h1-11,15-16H,12,14H2.
What are the key properties of 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile?
1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile has a molecular weight of 360.84 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 4963129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).