4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile

C29H24ClN3O2 — CID 58043287

IUPAC4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H24ClN3O2/c1-19-15-25(30)12-13-26(19)27(16-28(32-35)24-11-14-29(34)33(2)18-24)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-15,18,27,35H,16H2,1-2H3/b32-28+
InChIKeyZUHKGLQESGBVJC-VEWQFJOQSA-N
MW481.98 g/mol
LogP6.29
Rot. Bonds6

About 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile

4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile (PubChem CID 58043287) has the molecular formula C29H24ClN3O2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
PubChem CID58043287
Molecular FormulaC29H24ClN3O2
Molecular Weight481.98 g/mol
Exact Mass481.16
IUPAC Name4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H24ClN3O2/c1-19-15-25(30)12-13-26(19)27(16-28(32-35)24-11-14-29(34)33(2)18-24)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-15,18,27,35H,16H2,1-2H3/b32-28+
InChIKeyZUHKGLQESGBVJC-VEWQFJOQSA-N
XLogP6.29
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile (CID 58043287) is 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile?
The InChIKey is ZUHKGLQESGBVJC-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H24ClN3O2/c1-19-15-25(30)12-13-26(19)27(16-28(32-35)24-11-14-29(34)33(2)18-24)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-15,18,27,35H,16H2,1-2H3/b32-28+.
What are the key properties of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile?
4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile has a molecular weight of 481.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile is sourced from PubChem (CID 58043287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).