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

C24H19N3O — CID 4811336

IUPAC2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccccc2OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C24H19N3O/c1-27-22-13-7-6-12-21(22)26-24(27)20(16-25)15-19-11-5-8-14-23(19)28-17-18-9-3-2-4-10-18/h2-15H,17H2,1H3
InChIKeyKZKDVMCSPCKLHT-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.22
Rot. Bonds5

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

2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 4811336) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID4811336
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccccc2OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C24H19N3O/c1-27-22-13-7-6-12-21(22)26-24(27)20(16-25)15-19-11-5-8-14-23(19)28-17-18-9-3-2-4-10-18/h2-15H,17H2,1H3
InChIKeyKZKDVMCSPCKLHT-UHFFFAOYSA-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

(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 110534756
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
(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
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (CID 4811336) is 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is Cn1c(C(C#N)=Cc2ccccc2OCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is KZKDVMCSPCKLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c1-27-22-13-7-6-12-21(22)26-24(27)20(16-25)15-19-11-5-8-14-23(19)28-17-18-9-3-2-4-10-18/h2-15H,17H2,1H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
2-(1-methylbenzimidazol-2-yl)-3-(2-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 2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4811336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).