(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

C21H19Cl2N3O — CID 110532437

IUPAC(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1Cl
InChIInChI=1S/C21H19Cl2N3O/c1-3-9-27-20-16(22)11-14(12-17(20)23)10-15(13-24)21-25-18-7-5-6-8-19(18)26(21)4-2/h5-8,10-12H,3-4,9H2,1-2H3/b15-10-
InChIKeyZRQNJXLEXYAJDJ-GDNBJRDFSA-N
MW400.31 g/mol
LogP6.22
Rot. Bonds6

About (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110532437) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110532437
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1Cl
InChIInChI=1S/C21H19Cl2N3O/c1-3-9-27-20-16(22)11-14(12-17(20)23)10-15(13-24)21-25-18-7-5-6-8-19(18)26(21)4-2/h5-8,10-12H,3-4,9H2,1-2H3/b15-10-
InChIKeyZRQNJXLEXYAJDJ-GDNBJRDFSA-N
XLogP6.22
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 56.22
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)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(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
(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-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (CID 110532437) is (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is CCCOc1c(Cl)cc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1Cl.
What is the InChIKey of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is ZRQNJXLEXYAJDJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-3-9-27-20-16(22)11-14(12-17(20)23)10-15(13-24)21-25-18-7-5-6-8-19(18)26(21)4-2/h5-8,10-12H,3-4,9H2,1-2H3/b15-10-.
What are the key properties of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 400.31 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110532437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).