2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

C28H35NO3 — CID 108719602

IUPAC2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H35NO3/c1-17-9-10-18(2)20(15-17)16-29-23(19-11-13-21(14-12-19)27(3,4)5)22(24(30)26(29)32)25(31)28(6,7)8/h9-15,23,30H,16H2,1-8H3
InChIKeyYPIKRXOOQCGYTE-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.11
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108719602) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108719602
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H35NO3/c1-17-9-10-18(2)20(15-17)16-29-23(19-11-13-21(14-12-19)27(3,4)5)22(24(30)26(29)32)25(31)28(6,7)8/h9-15,23,30H,16H2,1-8H3
InChIKeyYPIKRXOOQCGYTE-UHFFFAOYSA-N
XLogP6.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108719625
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108711400
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719591
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719546
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583332
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,3-dione
CID 108719632
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719561
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533
1-(2,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108576033
3-(2,2-dimethylpropanoyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108619332

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (CID 108719602) is 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is Cc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is YPIKRXOOQCGYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-17-9-10-18(2)20(15-17)16-29-23(19-11-13-21(14-12-19)27(3,4)5)22(24(30)26(29)32)25(31)28(6,7)8/h9-15,23,30H,16H2,1-8H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 433.59 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108719602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).