[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl](2-phenylethyl)phosphinic acid

• ChemBase ID: 222726
• Molecular Formular: C19H19O5P
• Molecular Mass: 358.324921
• Monoisotopic Mass: 358.09701034
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CP(=O)(CCc1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C19H19O5P/c1-23-16-7-8-17-15(11-19(20)24-18(17)12-16)13-25(21,22)10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: MSQFFYKANUYSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2-oxo-2H-chromen-4-yl)methyl](2-phenylethyl)phosphinic acid
• IUPAC Traditional name: (7-methoxy-2-oxochromen-4-yl)methyl(2-phenylethyl)phosphinic acid

Database IDs

• PubChem SID: 164278636
• PubChem CID: 39378440

CALCULATED PROPERTIES

• Acid pKa: 1.8437879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3738486
• LogD (pH = 7.4): -0.39077976
• Log P: 1.8728
• Molar Refractivity: 96.1077 cm^3
• Polarizability: 37.06663 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds