(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

C21H20ClN3O2 — CID 110533603

IUPAC(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1OC
InChIInChI=1S/C21H20ClN3O2/c1-4-25-18-9-7-6-8-17(18)24-21(25)15(13-23)10-14-11-16(22)20(27-5-2)19(12-14)26-3/h6-12H,4-5H2,1-3H3/b15-10-
InChIKeyQSVNJTFZMSYLPV-GDNBJRDFSA-N
MW381.86 g/mol
LogP5.18
Rot. Bonds6

About (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110533603) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110533603
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1OC
InChIInChI=1S/C21H20ClN3O2/c1-4-25-18-9-7-6-8-17(18)24-21(25)15(13-23)10-14-11-16(22)20(27-5-2)19(12-14)26-3/h6-12H,4-5H2,1-3H3/b15-10-
InChIKeyQSVNJTFZMSYLPV-GDNBJRDFSA-N
XLogP5.18
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530405
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533601
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912315
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (CID 110533603) is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is CCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1OC.
What is the InChIKey of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is QSVNJTFZMSYLPV-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-4-25-18-9-7-6-8-17(18)24-21(25)15(13-23)10-14-11-16(22)20(27-5-2)19(12-14)26-3/h6-12H,4-5H2,1-3H3/b15-10-.
What are the key properties of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 381.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110533603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).