(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C26H30ClN3O — CID 110530526

IUPAC(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)c(Cl)c1
InChIInChI=1S/C26H30ClN3O/c1-3-4-5-6-7-8-11-16-31-22-15-14-20(23(27)18-22)17-21(19-28)26-29-24-12-9-10-13-25(24)30(26)2/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3/b21-17-
InChIKeyBUWXWKOOTBRMQE-FXBPSFAMSA-N
MW436.00 g/mol
LogP7.42
Rot. Bonds11

About (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110530526) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID110530526
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCCCCCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)c(Cl)c1
InChIInChI=1S/C26H30ClN3O/c1-3-4-5-6-7-8-11-16-31-22-15-14-20(23(27)18-22)17-21(19-28)26-29-24-12-9-10-13-25(24)30(26)2/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3/b21-17-
InChIKeyBUWXWKOOTBRMQE-FXBPSFAMSA-N
XLogP7.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110529960
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533601
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 4811336

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 110530526) is (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is CCCCCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)c(Cl)c1.
What is the InChIKey of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is BUWXWKOOTBRMQE-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-3-4-5-6-7-8-11-16-31-22-15-14-20(23(27)18-22)17-21(19-28)26-29-24-12-9-10-13-25(24)30(26)2/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3/b21-17-.
What are the key properties of (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 436.00 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110530526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).