(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile

C25H16N4O — CID 135498903

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H16N4O/c26-15-19(25-28-21-12-6-7-13-22(21)29-25)24(30)18-14-23(16-8-2-1-3-9-16)27-20-11-5-4-10-17(18)20/h1-14,30H,(H,28,29)/b24-19-
InChIKeyRLFSJLYCMUNDSX-CLCOLTQESA-N
MW388.43 g/mol
LogP5.73
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile (PubChem CID 135498903) has the molecular formula C25H16N4O and a molecular weight of 388.43 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
PubChem CID135498903
Molecular FormulaC25H16N4O
Molecular Weight388.43 g/mol
Exact Mass388.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H16N4O/c26-15-19(25-28-21-12-6-7-13-22(21)29-25)24(30)18-14-23(16-8-2-1-3-9-16)27-20-11-5-4-10-17(18)20/h1-14,30H,(H,28,29)/b24-19-
InChIKeyRLFSJLYCMUNDSX-CLCOLTQESA-N
XLogP5.73
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.73
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

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
CID 136711527
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2400006
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinoline-4-carboxamide
CID 4622832
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
2-phenyl-4-prop-1-en-2-ylquinoline
CID 44720344
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile (CID 135498903) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile is N#C/C(=C(/O)c1cc(-c2ccccc2)nc2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile?
The InChIKey is RLFSJLYCMUNDSX-CLCOLTQESA-N. The full InChI is InChI=1S/C25H16N4O/c26-15-19(25-28-21-12-6-7-13-22(21)29-25)24(30)18-14-23(16-8-2-1-3-9-16)27-20-11-5-4-10-17(18)20/h1-14,30H,(H,28,29)/b24-19-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile has a molecular weight of 388.43 g/mol, XLogP of 5.73, 3 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-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 135498903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).