(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H21N3O — CID 110537057

IUPAC(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCCCOc1cccc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c1
InChIInChI=1S/C21H21N3O/c1-3-4-10-25-18-7-5-6-16(13-18)12-17(14-22)21-23-19-9-8-15(2)11-20(19)24-21/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)/b17-12-
InChIKeyHIKXQKMOJXLJLS-ATVHPVEESA-N
MW331.42 g/mol
LogP5.11
Rot. Bonds6

About (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110537057) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID110537057
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCCCOc1cccc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c1
InChIInChI=1S/C21H21N3O/c1-3-4-10-25-18-7-5-6-16(13-18)12-17(14-22)21-23-19-9-8-15(2)11-20(19)24-21/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)/b17-12-
InChIKeyHIKXQKMOJXLJLS-ATVHPVEESA-N
XLogP5.11
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-3-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532458
2-(6-methyl-1H-benzimidazol-2-yl)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5032048
(Z)-3-(3-bromo-4-butoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886479
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3963933
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
CID 3882670
3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3879308
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110529960
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110537057) is (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCCCOc1cccc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c1.
What is the InChIKey of (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is HIKXQKMOJXLJLS-ATVHPVEESA-N. The full InChI is InChI=1S/C21H21N3O/c1-3-4-10-25-18-7-5-6-16(13-18)12-17(14-22)21-23-19-9-8-15(2)11-20(19)24-21/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 331.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110537057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).