(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C18H23NO5 — CID 7008302

IUPAC(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3/t16-/m0/s1
InChIKeyHTQKSKYLRZBAIN-INIZCTEOSA-N
MW333.38 g/mol
LogP2.79
Rot. Bonds7

About (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 7008302) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID7008302
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3/t16-/m0/s1
InChIKeyHTQKSKYLRZBAIN-INIZCTEOSA-N
XLogP2.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 7307909
4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 7068202
(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155360
3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 4756433
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969602
1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108615317
(2R)-3-acetyl-2-(2-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 7387591
ethyl 1-butyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 155343121
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3599962

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 7008302) is (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is HTQKSKYLRZBAIN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 333.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 7008302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).