1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one

C17H19NO3 — CID 141352356

IUPAC1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one
SMILESCC/C(=C\c1cccc(OC)c1)C(=O)N1CCC=CC1=O
InChIInChI=1S/C17H19NO3/c1-3-14(11-13-7-6-8-15(12-13)21-2)17(20)18-10-5-4-9-16(18)19/h4,6-9,11-12H,3,5,10H2,1-2H3/b14-11+
InChIKeyBKSOZVAWUHCXGV-SDNWHVSQSA-N
MW285.34 g/mol
LogP2.80
Rot. Bonds4

About 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one

1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one (PubChem CID 141352356) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one
PubChem CID141352356
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one
SMILESCC/C(=C\c1cccc(OC)c1)C(=O)N1CCC=CC1=O
InChIInChI=1S/C17H19NO3/c1-3-14(11-13-7-6-8-15(12-13)21-2)17(20)18-10-5-4-9-16(18)19/h4,6-9,11-12H,3,5,10H2,1-2H3/b14-11+
InChIKeyBKSOZVAWUHCXGV-SDNWHVSQSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[(3-methoxyphenyl)methylidene]butanoate
CID 174848195
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138670121
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
CID 54201876

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one (CID 141352356) is 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one is CC/C(=C\c1cccc(OC)c1)C(=O)N1CCC=CC1=O.
What is the InChIKey of 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one?
The InChIKey is BKSOZVAWUHCXGV-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-14(11-13-7-6-8-15(12-13)21-2)17(20)18-10-5-4-9-16(18)19/h4,6-9,11-12H,3,5,10H2,1-2H3/b14-11+.
What are the key properties of 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one?
1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one has a molecular weight of 285.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 141352356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).