2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

C24H26ClNO3 — CID 108718127

IUPAC2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClNO3/c1-6-19(27)20-21(15-10-12-16(13-11-15)24(3,4)5)26(23(29)22(20)28)18-9-7-8-17(25)14(18)2/h7-13,21,28H,6H2,1-5H3
InChIKeyQYOQSOVVLAUPES-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.83
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108718127) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108718127
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClNO3/c1-6-19(27)20-21(15-10-12-16(13-11-15)24(3,4)5)26(23(29)22(20)28)18-9-7-8-17(25)14(18)2/h7-13,21,28H,6H2,1-5H3
InChIKeyQYOQSOVVLAUPES-UHFFFAOYSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108718145
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione
CID 108718071
1-(4-tert-butylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666301
4-hydroxy-1-(2-hydroxyphenyl)-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632810
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718123
(2R)-1-(3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 124680315
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598756
(4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108718073
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-naphthalen-1-yl-2H-pyrrol-5-one
CID 108718623
1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704151

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108718127) is 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2C)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is QYOQSOVVLAUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-6-19(27)20-21(15-10-12-16(13-11-15)24(3,4)5)26(23(29)22(20)28)18-9-7-8-17(25)14(18)2/h7-13,21,28H,6H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 411.93 g/mol, XLogP of 5.83, 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-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).