4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C25H31NO4 — CID 10024489

IUPAC4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)(c1ccccc1)C(O)CCC1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31NO4/c1-25(2,20-6-4-3-5-7-20)22(27)14-12-21-13-15-23(28)26(21)17-16-18-8-10-19(11-9-18)24(29)30/h3-11,21-22,27H,12-17H2,1-2H3,(H,29,30)
InChIKeyAVTIVIYYRXHBID-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.04
Rot. Bonds9

About 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10024489) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID10024489
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)(c1ccccc1)C(O)CCC1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31NO4/c1-25(2,20-6-4-3-5-7-20)22(27)14-12-21-13-15-23(28)26(21)17-16-18-8-10-19(11-9-18)24(29)30/h3-11,21-22,27H,12-17H2,1-2H3,(H,29,30)
InChIKeyAVTIVIYYRXHBID-UHFFFAOYSA-N
XLogP4.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 86300086
4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788357
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999
4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid
CID 143239332
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
(5R)-1-[2-(4-acetylphenyl)ethyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 163926040
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 10024489) is 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(C)(c1ccccc1)C(O)CCC1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is AVTIVIYYRXHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-25(2,20-6-4-3-5-7-20)22(27)14-12-21-13-15-23(28)26(21)17-16-18-8-10-19(11-9-18)24(29)30/h3-11,21-22,27H,12-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10024489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).