2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

• ChemBase ID: 59754
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)O)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: OC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C20H18O5/c1-12-8-16(24-11-18(21)22)19-13(2)15(20(23)25-17(19)9-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: BUXSBYXHQMQTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
• IUPAC Traditional name: [(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetic acid
• Synonyms: 2-((3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)acetic acid; [(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD02921388
• PubChem SID: 162064517
• PubChem CID: 883302

CALCULATED PROPERTIES

• Acid pKa: 3.394096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7971921
• LogD (pH = 7.4): 0.48601037
• Log P: 3.8904107
• Molar Refractivity: 92.4727 cm^3
• Polarizability: 35.61631 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