3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H19N3O3 — CID 2972503

IUPAC3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)cc(OC)c1O
InChIInChI=1S/C21H19N3O3/c1-4-5-14-8-13(10-19(27-3)20(14)25)9-15(12-22)21-23-17-7-6-16(26-2)11-18(17)24-21/h4,6-11,25H,1,5H2,2-3H3,(H,23,24)
InChIKeyAMEQSLXFXKDORC-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.08
Rot. Bonds6

About 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2972503) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID2972503
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)cc(OC)c1O
InChIInChI=1S/C21H19N3O3/c1-4-5-14-8-13(10-19(27-3)20(14)25)9-15(12-22)21-23-17-7-6-16(26-2)11-18(17)24-21/h4,6-11,25H,1,5H2,2-3H3,(H,23,24)
InChIKeyAMEQSLXFXKDORC-UHFFFAOYSA-N
XLogP4.08
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983270
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4679759
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3517663
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135993638
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4566805

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2972503) is 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is C=CCc1cc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)cc(OC)c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is AMEQSLXFXKDORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-4-5-14-8-13(10-19(27-3)20(14)25)9-15(12-22)21-23-17-7-6-16(26-2)11-18(17)24-21/h4,6-11,25H,1,5H2,2-3H3,(H,23,24).
What are the key properties of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 361.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2972503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).