(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

C20H19N3O3 — CID 110535919

IUPAC(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc2ccccc2n1C
InChIInChI=1S/C20H19N3O3/c1-23-16-8-6-5-7-15(16)22-20(23)14(12-21)9-13-10-18(25-3)19(26-4)11-17(13)24-2/h5-11H,1-4H3/b14-9-
InChIKeyJTCOXJWEKJQUAB-ZROIWOOFSA-N
MW349.39 g/mol
LogP3.66
Rot. Bonds5

About (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 110535919) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID110535919
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc2ccccc2n1C
InChIInChI=1S/C20H19N3O3/c1-23-16-8-6-5-7-15(16)22-20(23)14(12-21)9-13-10-18(25-3)19(26-4)11-17(13)24-2/h5-11H,1-4H3/b14-9-
InChIKeyJTCOXJWEKJQUAB-ZROIWOOFSA-N
XLogP3.66
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 110535919) is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(OC)cc1/C=C(/C#N)c1nc2ccccc2n1C.
What is the InChIKey of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JTCOXJWEKJQUAB-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23-16-8-6-5-7-15(16)22-20(23)14(12-21)9-13-10-18(25-3)19(26-4)11-17(13)24-2/h5-11H,1-4H3/b14-9-.
What are the key properties of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 349.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).