(2E)-4-[hydroxy(2-phenylethyl)phosphoryl]-3-(2-hydroxy-4,5-dimethylphenyl)but-2-enoic acid

• ChemBase ID: 222983
• Molecular Formular: C20H23O5P
• Molecular Mass: 374.367381
• Monoisotopic Mass: 374.12831047
• SMILES: C(=C\C(=O)O)(\c1cc(c(cc1O)C)C)/CP(=O)(CCc1ccccc1)O
• Canonical SMILES: OC(=O)/C=C(\c1cc(C)c(cc1O)C)/CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C20H23O5P/c1-14-10-18(19(21)11-15(14)2)17(12-20(22)23)13-26(24,25)9-8-16-6-4-3-5-7-16/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,22,23)(H,24,25)/b17-12-
• InChIKey: UPCOZCBCBWQLCC-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[hydroxy(2-phenylethyl)phosphoryl]-3-(2-hydroxy-4,5-dimethylphenyl)but-2-enoic acid
• IUPAC Traditional name: (2E)-4-[hydroxy(2-phenylethyl)phosphoryl]-3-(2-hydroxy-4,5-dimethylphenyl)but-2-enoic acid

Database IDs

• PubChem SID: 164278893
• PubChem CID: 45490620

CALCULATED PROPERTIES

• Acid pKa: 1.8394043
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18012103
• LogD (pH = 7.4): -1.8778628
• Log P: 3.6587
• Molar Refractivity: 103.2191 cm^3
• Polarizability: 39.176086 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds