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

• ChemBase ID: 222551
• Molecular Formular: C19H19O4P
• Molecular Mass: 342.325521
• Monoisotopic Mass: 342.10209572
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CP(=O)(CCc1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)o2)CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C19H19O4P/c1-14-7-8-18-17(11-14)16(12-19(20)23-18)13-24(21,22)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: FXVQRJJZVLCXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methyl-2-oxo-2H-chromen-4-yl)methyl](2-phenylethyl)phosphinic acid
• IUPAC Traditional name: (6-methyl-2-oxochromen-4-yl)methyl(2-phenylethyl)phosphinic acid

Database IDs

• PubChem SID: 164278461
• PubChem CID: 39378216

CALCULATED PROPERTIES

• Acid pKa: 1.8437878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34605142
• LogD (pH = 7.4): 0.32912025
• Log P: 2.5927
• Molar Refractivity: 94.6857 cm^3
• Polarizability: 36.298 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds