(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one

C19H17NO4 — CID 51854887

IUPAC(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H17NO4/c1-11-6-8-14(9-7-11)20-17(13-4-3-5-15(22)10-13)16(12(2)21)18(23)19(20)24/h3-10,17,22-23H,1-2H3/t17-/m0/s1
InChIKeyKBUYAEXRUGYPDB-KRWDZBQOSA-N
MW323.35 g/mol
LogP3.19
Rot. Bonds3

About (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 51854887) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID51854887
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H17NO4/c1-11-6-8-14(9-7-11)20-17(13-4-3-5-15(22)10-13)16(12(2)21)18(23)19(20)24/h3-10,17,22-23H,1-2H3/t17-/m0/s1
InChIKeyKBUYAEXRUGYPDB-KRWDZBQOSA-N
XLogP3.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 3762892
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108604738
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108604999
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one (CID 51854887) is (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(O)c1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is KBUYAEXRUGYPDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-6-8-14(9-7-11)20-17(13-4-3-5-15(22)10-13)16(12(2)21)18(23)19(20)24/h3-10,17,22-23H,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 323.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 51854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).