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

• ChemBase ID: 59846
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C19H16O5/c1-12-15-8-7-14(23-11-18(20)21)10-17(15)24-19(22)16(12)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,20,21)
• InChIKey: RDBWTPZPKRABOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01461849
• PubChem SID: 162064609
• PubChem CID: 685496

CALCULATED PROPERTIES

• Acid pKa: 3.1131032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0185156
• LogD (pH = 7.4): -0.082532346
• Log P: 3.3769894
• Molar Refractivity: 87.4315 cm^3
• Polarizability: 33.852077 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