(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'}

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Related Compounds

(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 4811336
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912315
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221

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).