4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid

C20H21NO4 — CID 70366363

IUPAC4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(C)cc3C)C2)ccc1C(=O)O
InChIInChI=1S/C20H21NO4/c1-12-4-7-17(13(2)8-12)21-11-15(10-19(21)22)14-5-6-16(20(23)24)18(9-14)25-3/h4-9,15H,10-11H2,1-3H3,(H,23,24)
InChIKeyPDDUHUICKGQSKH-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.53
Rot. Bonds4

About 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid

4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid (PubChem CID 70366363) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
PubChem CID70366363
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(C)cc3C)C2)ccc1C(=O)O
InChIInChI=1S/C20H21NO4/c1-12-4-7-17(13(2)8-12)21-11-15(10-19(21)22)14-5-6-16(20(23)24)18(9-14)25-3/h4-9,15H,10-11H2,1-3H3,(H,23,24)
InChIKeyPDDUHUICKGQSKH-UHFFFAOYSA-N
XLogP3.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366410
4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 19002271
4-[1-(4-benzamidophenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366402
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
1-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17152009
(3S)-1-(2,4-dimethylphenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056213
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186079
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634469
1-benzoyl-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 14537163
(3S)-1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220441

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid (CID 70366363) is 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid is COc1cc(C2CC(=O)N(c3ccc(C)cc3C)C2)ccc1C(=O)O.
What is the InChIKey of 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The InChIKey is PDDUHUICKGQSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-4-7-17(13(2)8-12)21-11-15(10-19(21)22)14-5-6-16(20(23)24)18(9-14)25-3/h4-9,15H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 70366363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).