(2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid

• ChemBase ID: 188842
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: N1(C(=O)C(CC1=O)c1ccc(OC(C)C)cc1)c1cc(/C=C/C(=O)O)ccc1
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)N1C(=O)CC(C1=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C22H21NO5/c1-14(2)28-18-9-7-16(8-10-18)19-13-20(24)23(22(19)27)17-5-3-4-15(12-17)6-11-21(25)26/h3-12,14,19H,13H2,1-2H3,(H,25,26)/b11-6+
• InChIKey: RNOHQMKLDRGJKS-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[3-(4-isopropoxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl}prop-2-enoic acid

Database IDs

• PubChem SID: 164244752
• PubChem CID: 5348220

CALCULATED PROPERTIES

• Acid pKa: 3.8161554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6569117
• LogD (pH = 7.4): 0.08861653
• Log P: 3.3435054
• Molar Refractivity: 104.2577 cm^3
• Polarizability: 39.896427 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds