3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid

C19H19NO3 — CID 67507459

IUPAC3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3C(=O)CCC3C)c2)cc1
InChIInChI=1S/C19H19NO3/c1-12-3-6-14(7-4-12)15-9-16(19(22)23)11-17(10-15)20-13(2)5-8-18(20)21/h3-4,6-7,9-11,13H,5,8H2,1-2H3,(H,22,23)
InChIKeyUUXHLSMXTMYNPH-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.88
Rot. Bonds3

About 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid

3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid (PubChem CID 67507459) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid
PubChem CID67507459
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3C(=O)CCC3C)c2)cc1
InChIInChI=1S/C19H19NO3/c1-12-3-6-14(7-4-12)15-9-16(19(22)23)11-17(10-15)20-13(2)5-8-18(20)21/h3-4,6-7,9-11,13H,5,8H2,1-2H3,(H,22,23)
InChIKeyUUXHLSMXTMYNPH-UHFFFAOYSA-N
XLogP3.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid?
The IUPAC name of 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid (CID 67507459) is 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(N3C(=O)CCC3C)c2)cc1.
What is the InChIKey of 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid?
The InChIKey is UUXHLSMXTMYNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-3-6-14(7-4-12)15-9-16(19(22)23)11-17(10-15)20-13(2)5-8-18(20)21/h3-4,6-7,9-11,13H,5,8H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid?
3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 67507459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).