(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

C24H19N3O — CID 110534756

IUPAC(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2cccc(OCc3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C24H19N3O/c1-27-23-13-6-5-12-22(23)26-24(27)20(16-25)14-19-10-7-11-21(15-19)28-17-18-8-3-2-4-9-18/h2-15H,17H2,1H3/b20-14-
InChIKeyNNLJQFCKGWBYRH-ZHZULCJRSA-N
MW365.44 g/mol
LogP5.22
Rot. Bonds5

About (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 110534756) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID110534756
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2cccc(OCc3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C24H19N3O/c1-27-23-13-6-5-12-22(23)26-24(27)20(16-25)14-19-10-7-11-21(15-19)28-17-18-8-3-2-4-9-18/h2-15H,17H2,1H3/b20-14-
InChIKeyNNLJQFCKGWBYRH-ZHZULCJRSA-N
XLogP5.22
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 4811336
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (CID 110534756) is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is Cn1c(/C(C#N)=C\c2cccc(OCc3ccccc3)c2)nc2ccccc21.
What is the InChIKey of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is NNLJQFCKGWBYRH-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H19N3O/c1-27-23-13-6-5-12-22(23)26-24(27)20(16-25)14-19-10-7-11-21(15-19)28-17-18-8-3-2-4-9-18/h2-15H,17H2,1H3/b20-14-.
What are the key properties of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 365.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110534756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).