3-[7-(benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 196464
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1
• InChI: InChI=1S/C21H20O5/c1-13-16-8-10-18(25-12-15-6-4-3-5-7-15)14(2)20(16)26-21(24)17(13)9-11-19(22)23/h3-8,10H,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: NATYKOYUMSKHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC Traditional name: 3-[7-(benzyloxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

Database IDs

• PubChem SID: 164252374
• PubChem CID: 1800933

CALCULATED PROPERTIES

• Acid pKa: 3.7977962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4230993
• LogD (pH = 7.4): 0.86403024
• Log P: 4.1274233
• Molar Refractivity: 97.1721 cm^3
• Polarizability: 37.451855 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds