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

• ChemBase ID: 221970
• Molecular Formular: C19H21O5P
• Molecular Mass: 360.340801
• Monoisotopic Mass: 360.1126604
• SMILES: C(=C\C(=O)O)(\c1c(ccc(c1)C)O)/CP(=O)(CCc1ccccc1)O
• Canonical SMILES: OC(=O)/C=C(\c1cc(C)ccc1O)/CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C19H21O5P/c1-14-7-8-18(20)17(11-14)16(12-19(21)22)13-25(23,24)10-9-15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13H2,1H3,(H,21,22)(H,23,24)/b16-12-
• InChIKey: DTXBUZQCAJVSQP-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277880
• PubChem CID: 39377489

CALCULATED PROPERTIES

• Acid pKa: 1.8386829
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.70906544
• LogD (pH = 7.4): -2.3833523
• Log P: 3.1915
• Molar Refractivity: 98.1779 cm^3
• Polarizability: 37.415318 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