(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C19H16ClN3O2 — CID 110535565

IUPAC(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc3ccccc3n2C)cc(Cl)c1OC
InChIInChI=1S/C19H16ClN3O2/c1-23-16-7-5-4-6-15(16)22-19(23)13(11-21)8-12-9-14(20)18(25-3)17(10-12)24-2/h4-10H,1-3H3/b13-8-
InChIKeyQGMDNCAZYJUCBS-JYRVWZFOSA-N
MW353.81 g/mol
LogP4.31
Rot. Bonds4

About (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110535565) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110535565
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc3ccccc3n2C)cc(Cl)c1OC
InChIInChI=1S/C19H16ClN3O2/c1-23-16-7-5-4-6-15(16)22-19(23)13(11-21)8-12-9-14(20)18(25-3)17(10-12)24-2/h4-10H,1-3H3/b13-8-
InChIKeyQGMDNCAZYJUCBS-JYRVWZFOSA-N
XLogP4.31
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.31
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-chloro-4,5-diethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533601
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912315
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 110535565) is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccccc3n2C)cc(Cl)c1OC.
What is the InChIKey of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is QGMDNCAZYJUCBS-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-23-16-7-5-4-6-15(16)22-19(23)13(11-21)8-12-9-14(20)18(25-3)17(10-12)24-2/h4-10H,1-3H3/b13-8-.
What are the key properties of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 353.81 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110535565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).