4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid

C22H25NO4 — CID 19002271

IUPAC4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C22H25NO4/c1-22(2,3)16-6-8-17(9-7-16)23-13-15(12-20(23)24)14-5-10-18(21(25)26)19(11-14)27-4/h5-11,15H,12-13H2,1-4H3,(H,25,26)
InChIKeyZPWDKFLAMVCCET-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.21
Rot. Bonds4

About 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid

4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid (PubChem CID 19002271) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
PubChem CID19002271
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C22H25NO4/c1-22(2,3)16-6-8-17(9-7-16)23-13-15(12-20(23)24)14-5-10-18(21(25)26)19(11-14)27-4/h5-11,15H,12-13H2,1-4H3,(H,25,26)
InChIKeyZPWDKFLAMVCCET-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-benzamidophenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366402
4-[1-(2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366410
4-[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366363
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 10364767
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
4-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzamide
CID 10046158
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10619838
4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 90976243
(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 1202158
N-(5-tert-butyl-2-methoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3155544
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid (CID 19002271) is 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid is COc1cc(C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
The InChIKey is ZPWDKFLAMVCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)16-6-8-17(9-7-16)23-13-15(12-20(23)24)14-5-10-18(21(25)26)19(11-14)27-4/h5-11,15H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid?
4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 19002271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).