4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one

C21H29NO3 — CID 108643985

IUPAC4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H29NO3/c1-6-11-22-19(16-9-7-15(8-10-16)14(4)5)18(20(24)21(22)25)17(23)12-13(2)3/h7-10,13-14,19,24H,6,11-12H2,1-5H3
InChIKeyUNBUVWWTAXBRDZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.53
Rot. Bonds7

About 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108643985) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID108643985
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H29NO3/c1-6-11-22-19(16-9-7-15(8-10-16)14(4)5)18(20(24)21(22)25)17(23)12-13(2)3/h7-10,13-14,19,24H,6,11-12H2,1-5H3
InChIKeyUNBUVWWTAXBRDZ-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
4-hydroxy-1-(2-methoxyethyl)-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643678
4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612096
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108649629
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859915
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108635599
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665181

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one (CID 108643985) is 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is UNBUVWWTAXBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-6-11-22-19(16-9-7-15(8-10-16)14(4)5)18(20(24)21(22)25)17(23)12-13(2)3/h7-10,13-14,19,24H,6,11-12H2,1-5H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 343.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108643985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).