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

• ChemBase ID: 59756
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C18H14O5/c1-11-15(22-10-16(19)20)8-7-13-14(9-17(21)23-18(11)13)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: WBGUFVKWKXBGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetic acid
• Synonyms: [(8-Methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-acetic acid

Database IDs

• MDL Number: MFCD02080351
• PubChem SID: 162064519
• PubChem CID: 679758

CALCULATED PROPERTIES

• Acid pKa: 3.1610858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7365308
• LogD (pH = 7.4): -0.40174842
• Log P: 3.0502915
• Molar Refractivity: 92.6903 cm^3
• Polarizability: 31.93381 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds