(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

C16H15NO3 — CID 82639722

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIInChI=1S/C16H15NO3/c1-19-15-6-4-12(11-16(15)20-2)3-5-14(18)13-7-9-17-10-8-13/h3-11H,1-2H3/b5-3+
InChIKeyKNCWYCRHGWGBLW-HWKANZROSA-N
MW269.30 g/mol
LogP2.99
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 82639722) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID82639722
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIInChI=1S/C16H15NO3/c1-19-15-6-4-12(11-16(15)20-2)3-5-14(18)13-7-9-17-10-8-13/h3-11H,1-2H3/b5-3+
InChIKeyKNCWYCRHGWGBLW-HWKANZROSA-N
XLogP2.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6152988
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (CID 82639722) is (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is KNCWYCRHGWGBLW-HWKANZROSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-15-6-4-12(11-16(15)20-2)3-5-14(18)13-7-9-17-10-8-13/h3-11H,1-2H3/b5-3+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 82639722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).