4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one

C21H29NO4 — CID 108613971

IUPAC4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1
InChIInChI=1S/C21H29NO4/c1-5-6-7-11-22-19(15-9-8-10-16(13-15)26-4)18(20(24)21(22)25)17(23)12-14(2)3/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3
InChIKeyPWOQCJUDAJBWSX-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.20
Rot. Bonds9

About 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one

4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one (PubChem CID 108613971) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
PubChem CID108613971
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1
InChIInChI=1S/C21H29NO4/c1-5-6-7-11-22-19(15-9-8-10-16(13-15)26-4)18(20(24)21(22)25)17(23)12-14(2)3/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3
InChIKeyPWOQCJUDAJBWSX-UHFFFAOYSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108613192
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
1-butyl-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857938
4-hydroxy-1-(2-methoxyethyl)-3-(3-methylbutanoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 108664587
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612639
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108578388
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one (CID 108613971) is 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1.
What is the InChIKey of 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The InChIKey is PWOQCJUDAJBWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-6-7-11-22-19(15-9-8-10-16(13-15)26-4)18(20(24)21(22)25)17(23)12-14(2)3/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3.
What are the key properties of 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one has a molecular weight of 359.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 108613971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).