1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one

C22H21NO4 — CID 118717705

IUPAC1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCC(/C=C/c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C22H21NO4/c24-19-13-10-17(15-20(19)25)11-14-22(27)23-18(7-4-8-21(23)26)12-9-16-5-2-1-3-6-16/h1-6,8-10,12-13,15,18,24-25H,7,11,14H2/b12-9+
InChIKeySLPNRXQIGPBIGF-FMIVXFBMSA-N
MW363.41 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one

1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one (PubChem CID 118717705) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one
PubChem CID118717705
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCC(/C=C/c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C22H21NO4/c24-19-13-10-17(15-20(19)25)11-14-22(27)23-18(7-4-8-21(23)26)12-9-16-5-2-1-3-6-16/h1-6,8-10,12-13,15,18,24-25H,7,11,14H2/b12-9+
InChIKeySLPNRXQIGPBIGF-FMIVXFBMSA-N
XLogP3.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one (CID 118717705) is 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one is O=C1C=CCC(/C=C/c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one?
The InChIKey is SLPNRXQIGPBIGF-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H21NO4/c24-19-13-10-17(15-20(19)25)11-14-22(27)23-18(7-4-8-21(23)26)12-9-16-5-2-1-3-6-16/h1-6,8-10,12-13,15,18,24-25H,7,11,14H2/b12-9+.
What are the key properties of 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one?
1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one has a molecular weight of 363.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 118717705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).