4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one

C21H23NO5 — CID 54697562

IUPAC4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCCC(/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO
InChIInChI=1S/C21H23NO5/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22-21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24H,3,12H2,1-2H3,(H2,22,26,27)/b9-4+,13-10+
InChIKeyRZNMCGWGYUMEOL-HTKXOECOSA-N
MW369.42 g/mol
LogP3.16
Rot. Bonds7

About 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one

4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 54697562) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID54697562
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESCCC(/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO
InChIInChI=1S/C21H23NO5/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22-21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24H,3,12H2,1-2H3,(H2,22,26,27)/b9-4+,13-10+
InChIKeyRZNMCGWGYUMEOL-HTKXOECOSA-N
XLogP3.16
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 54697562) is 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one is CCC(/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO.
What is the InChIKey of 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is RZNMCGWGYUMEOL-HTKXOECOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22-21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24H,3,12H2,1-2H3,(H2,22,26,27)/b9-4+,13-10+.
What are the key properties of 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2E,4E)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 54697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).