(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile

C23H14ClN3O2 — CID 135562918

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H14ClN3O2/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)18(13-25)23-26-19-7-3-4-8-20(19)27-23/h1-12,29H,(H,26,27)/b22-18-
InChIKeyVLULOLOJRMCVKG-PYCFMQQDSA-N
MW399.84 g/mol
LogP5.40
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile (PubChem CID 135562918) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
PubChem CID135562918
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H14ClN3O2/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)18(13-25)23-26-19-7-3-4-8-20(19)27-23/h1-12,29H,(H,26,27)/b22-18-
InChIKeyVLULOLOJRMCVKG-PYCFMQQDSA-N
XLogP5.40
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
CID 136711527
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 135766355
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
CID 135498903
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535737
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
CID 135498814

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile (CID 135562918) is (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile?
The InChIKey is VLULOLOJRMCVKG-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-15-11-9-14(10-12-15)21(28)16-5-1-2-6-17(16)22(29)18(13-25)23-26-19-7-3-4-8-20(19)27-23/h1-12,29H,(H,26,27)/b22-18-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile has a molecular weight of 399.84 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135562918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).