(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile

C23H17N3O2 — CID 126396585

IUPAC(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C23H17N3O2/c1-27-19-10-11-21-22(14-19)26-23(25-21)17(15-24)12-16-6-5-9-20(13-16)28-18-7-3-2-4-8-18/h2-14H,1H3,(H,25,26)/b17-12-
InChIKeyNHSSKRUETPNEOW-ATVHPVEESA-N
MW367.41 g/mol
LogP5.43
Rot. Bonds5

About (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile

(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 126396585) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID126396585
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C23H17N3O2/c1-27-19-10-11-21-22(14-19)26-23(25-21)17(15-24)12-16-6-5-9-20(13-16)28-18-7-3-2-4-8-18/h2-14H,1H3,(H,25,26)/b17-12-
InChIKeyNHSSKRUETPNEOW-ATVHPVEESA-N
XLogP5.43
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537057
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394392
(Z)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398011
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 126396585) is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3cccc(Oc4ccccc4)c3)[nH]c2c1.
What is the InChIKey of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is NHSSKRUETPNEOW-ATVHPVEESA-N. The full InChI is InChI=1S/C23H17N3O2/c1-27-19-10-11-21-22(14-19)26-23(25-21)17(15-24)12-16-6-5-9-20(13-16)28-18-7-3-2-4-8-18/h2-14H,1H3,(H,25,26)/b17-12-.
What are the key properties of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 367.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 126396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).