(2E)-3-(2-hydroxy-4-methoxyphenyl)-4-phosphonobut-2-enoic acid

• ChemBase ID: 221509
• Molecular Formular: C11H13O7P
• Molecular Mass: 288.190481
• Monoisotopic Mass: 288.03988939
• SMILES: C(=C\C(=O)O)(\c1c(cc(cc1)OC)O)/CP(=O)(O)O
• Canonical SMILES: COc1ccc(c(c1)O)/C(=C\C(=O)O)/CP(=O)(O)O
• InChI: InChI=1S/C11H13O7P/c1-18-8-2-3-9(10(12)5-8)7(4-11(13)14)6-19(15,16)17/h2-5,12H,6H2,1H3,(H,13,14)(H2,15,16,17)/b7-4-
• InChIKey: GTYRQTXZZSLKKU-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-hydroxy-4-methoxyphenyl)-4-phosphonobut-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-hydroxy-4-methoxyphenyl)-4-phosphonobut-2-enoic acid

Database IDs

• PubChem SID: 164277419
• PubChem CID: 29147526

CALCULATED PROPERTIES

• Acid pKa: 1.7209955
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.2092505
• LogD (pH = 7.4): -5.621138
• Log P: 0.19578929
• Molar Refractivity: 66.6012 cm^3
• Polarizability: 25.567368 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds