(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile

C18H16N2O2 — CID 135993638

IUPAC(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2ccccn2)cc(OC)c1O
InChIInChI=1S/C18H16N2O2/c1-3-6-14-9-13(11-17(22-2)18(14)21)10-15(12-19)16-7-4-5-8-20-16/h3-5,7-11,21H,1,6H2,2H3/b15-10-
InChIKeyQADFQDZNQIDLOB-GDNBJRDFSA-N
MW292.34 g/mol
LogP3.59
Rot. Bonds5

About (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 135993638) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID135993638
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2ccccn2)cc(OC)c1O
InChIInChI=1S/C18H16N2O2/c1-3-6-14-9-13(11-17(22-2)18(14)21)10-15(12-19)16-7-4-5-8-20-16/h3-5,7-11,21H,1,6H2,2H3/b15-10-
InChIKeyQADFQDZNQIDLOB-GDNBJRDFSA-N
XLogP3.59
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2972503
2-methoxy-6-prop-2-enyl-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 136704845
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
CID 135716291
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954941
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
CID 4875020
(E)-3-hydroxy-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 142292151
(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 142891302
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 48913143
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 135993638) is (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2ccccn2)cc(OC)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is QADFQDZNQIDLOB-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-3-6-14-9-13(11-17(22-2)18(14)21)10-15(12-19)16-7-4-5-8-20-16/h3-5,7-11,21H,1,6H2,2H3/b15-10-.
What are the key properties of (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 292.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 135993638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).