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

• ChemBase ID: 59847
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H18O5/c1-12-15-8-9-17(24-11-18(21)22)13(2)19(15)25-20(23)16(12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: XBWXIAFVOFIVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02056829
• PubChem SID: 162064610
• PubChem CID: 770829

CALCULATED PROPERTIES

• Acid pKa: 3.2660406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6753783
• LogD (pH = 7.4): 0.45733598
• Log P: 3.8904107
• Molar Refractivity: 92.4727 cm^3
• Polarizability: 35.61624 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds