2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile

C20H17N3O — CID 3963933

IUPAC2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C20H17N3O/c1-3-10-24-17-7-5-15(6-8-17)12-16(13-21)20-22-18-9-4-14(2)11-19(18)23-20/h3-9,11-12H,1,10H2,2H3,(H,22,23)
InChIKeyVKMWGCITXNLQMM-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.50
Rot. Bonds5

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile (PubChem CID 3963933) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
PubChem CID3963933
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C20H17N3O/c1-3-10-24-17-7-5-15(6-8-17)12-16(13-21)20-22-18-9-4-14(2)11-19(18)23-20/h3-9,11-12H,1,10H2,2H3,(H,22,23)
InChIKeyVKMWGCITXNLQMM-UHFFFAOYSA-N
XLogP4.50
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-1H-benzimidazol-2-yl)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5032048
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
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537057
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3528704
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 94380235
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile (CID 3963933) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile is C=CCOc1ccc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc1.
What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The InChIKey is VKMWGCITXNLQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-3-10-24-17-7-5-15(6-8-17)12-16(13-21)20-22-18-9-4-14(2)11-19(18)23-20/h3-9,11-12H,1,10H2,2H3,(H,22,23).
What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile has a molecular weight of 315.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).