(2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 184208
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\NC(=O)c1ccc(OCC(C)C)cc1)/C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C\c1ccc(cc1)OC(C)C)/C(=O)O)C
• InChI: InChI=1S/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)/b21-13-
• InChIKey: HQAAPASTIVVWGQ-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-isopropoxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enoic acid

Database IDs

• PubChem SID: 164240118
• PubChem CID: 16395915

CALCULATED PROPERTIES

• Acid pKa: 3.1787555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0583887
• LogD (pH = 7.4): 0.90650684
• Log P: 4.3556123
• Molar Refractivity: 112.6371 cm^3
• Polarizability: 42.862564 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds