(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

C27H25N3O3 — CID 110530405

IUPAC(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCn1c(/C(C#N)=C\c2cc(OC)c(OCc3ccccc3)c(OC)c2)nc2ccccc21
InChIInChI=1S/C27H25N3O3/c1-4-30-23-13-9-8-12-22(23)29-27(30)21(17-28)14-20-15-24(31-2)26(25(16-20)32-3)33-18-19-10-6-5-7-11-19/h5-16H,4,18H2,1-3H3/b21-14-
InChIKeyNGBDROSZAKVSPM-STZFKDTASA-N
MW439.52 g/mol
LogP5.72
Rot. Bonds8

About (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110530405) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110530405
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCn1c(/C(C#N)=C\c2cc(OC)c(OCc3ccccc3)c(OC)c2)nc2ccccc21
InChIInChI=1S/C27H25N3O3/c1-4-30-23-13-9-8-12-22(23)29-27(30)21(17-28)14-20-15-24(31-2)26(25(16-20)32-3)33-18-19-10-6-5-7-11-19/h5-16H,4,18H2,1-3H3/b21-14-
InChIKeyNGBDROSZAKVSPM-STZFKDTASA-N
XLogP5.72
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.72
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

2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912315
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 110534756
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (CID 110530405) is (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is CCn1c(/C(C#N)=C\c2cc(OC)c(OCc3ccccc3)c(OC)c2)nc2ccccc21.
What is the InChIKey of (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NGBDROSZAKVSPM-STZFKDTASA-N. The full InChI is InChI=1S/C27H25N3O3/c1-4-30-23-13-9-8-12-22(23)29-27(30)21(17-28)14-20-15-24(31-2)26(25(16-20)32-3)33-18-19-10-6-5-7-11-19/h5-16H,4,18H2,1-3H3/b21-14-.
What are the key properties of (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 439.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110530405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).