(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

C21H20ClN3O — CID 110534696

IUPAC(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCn1c(/C(C#N)=C\c2ccc(OC(C)C)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H20ClN3O/c1-4-25-19-8-6-5-7-18(19)24-21(25)16(13-23)11-15-9-10-20(17(22)12-15)26-14(2)3/h5-12,14H,4H2,1-3H3/b16-11-
InChIKeyRZTQGRSCWQCXOD-WJDWOHSUSA-N
MW365.86 g/mol
LogP5.56
Rot. Bonds5

About (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110534696) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110534696
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCn1c(/C(C#N)=C\c2ccc(OC(C)C)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H20ClN3O/c1-4-25-19-8-6-5-7-18(19)24-21(25)16(13-23)11-15-9-10-20(17(22)12-15)26-14(2)3/h5-12,14H,4H2,1-3H3/b16-11-
InChIKeyRZTQGRSCWQCXOD-WJDWOHSUSA-N
XLogP5.56
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.56
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-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
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
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530405
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533601
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile (CID 110534696) is (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is CCn1c(/C(C#N)=C\c2ccc(OC(C)C)c(Cl)c2)nc2ccccc21.
What is the InChIKey of (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is RZTQGRSCWQCXOD-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-4-25-19-8-6-5-7-18(19)24-21(25)16(13-23)11-15-9-10-20(17(22)12-15)26-14(2)3/h5-12,14H,4H2,1-3H3/b16-11-.
What are the key properties of (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 365.86 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110534696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).