1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 56207
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c1cc(ccc1Oc1ccc(cc1)OC)N1C(=O)CC(C(=O)O)C1
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C18H17NO5/c1-23-14-6-8-16(9-7-14)24-15-4-2-13(3-5-15)19-11-12(18(21)22)10-17(19)20/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: YGNMDVDHWRCYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-(4-Methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06128261
• PubChem SID: 162060970
• PubChem CID: 46779179

CALCULATED PROPERTIES

• Acid pKa: 3.6134982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14095834
• LogD (pH = 7.4): -1.3149883
• Log P: 2.023293
• Molar Refractivity: 85.7221 cm^3
• Polarizability: 33.388073 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false