2-phenyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 192375
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18O5/c1-11-12(2)20(23)25-17-13(3)16(10-9-15(11)17)24-18(19(21)22)14-7-5-4-6-8-14/h4-10,18H,1-3H3,(H,21,22)
• InChIKey: KQIOIIZICLVPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: phenyl[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164248285
• PubChem CID: 3691963

CALCULATED PROPERTIES

• Acid pKa: 3.346683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1100018
• LogD (pH = 7.4): 0.83268106
• Log P: 4.2484674
• Molar Refractivity: 92.1346 cm^3
• Polarizability: 35.610783 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds