(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H12ClN3O — CID 135581319

IUPAC(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cc(Cl)ccc3O)[nH]c2c1
InChIInChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-8-13(18)3-5-16(11)22/h2-8,22H,1H3,(H,20,21)/b12-7+
InChIKeyIUALLWLXDWZCFE-KPKJPENVSA-N
MW309.76 g/mol
LogP4.29
Rot. Bonds2

About (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 135581319) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID135581319
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cc(Cl)ccc3O)[nH]c2c1
InChIInChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-8-13(18)3-5-16(11)22/h2-8,22H,1H3,(H,20,21)/b12-7+
InChIKeyIUALLWLXDWZCFE-KPKJPENVSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3393102
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 124549615
(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126024191
2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3949677
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289900

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 135581319) is (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3cc(Cl)ccc3O)[nH]c2c1.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is IUALLWLXDWZCFE-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-8-13(18)3-5-16(11)22/h2-8,22H,1H3,(H,20,21)/b12-7+.
What are the key properties of (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 309.76 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135581319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).