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

C25H29NO3 — CID 4692036

IUPAC1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C25H29NO3/c1-16(2)14-21(27)22-23(20-12-10-19(11-13-20)17(3)4)26(25(29)24(22)28)15-18-8-6-5-7-9-18/h5-13,16-17,23,28H,14-15H2,1-4H3
InChIKeyLNAJTJUAGNWLET-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.32
Rot. Bonds7

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

1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 4692036) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID4692036
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C25H29NO3/c1-16(2)14-21(27)22-23(20-12-10-19(11-13-20)17(3)4)26(25(29)24(22)28)15-18-8-6-5-7-9-18/h5-13,16-17,23,28H,14-15H2,1-4H3
InChIKeyLNAJTJUAGNWLET-UHFFFAOYSA-N
XLogP5.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4059891
1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3387018
(2S)-1-benzyl-4-hydroxy-3-phenyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 51981984
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
CID 108694483
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108583299
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860013
2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600273
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 4692036) is 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is LNAJTJUAGNWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-16(2)14-21(27)22-23(20-12-10-19(11-13-20)17(3)4)26(25(29)24(22)28)15-18-8-6-5-7-9-18/h5-13,16-17,23,28H,14-15H2,1-4H3.
What are the key properties of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 391.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4692036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).