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

• ChemBase ID: 59857
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C17H12O5/c18-16(19)10-21-12-6-7-13-14(11-4-2-1-3-5-11)9-17(20)22-15(13)8-12/h1-9H,10H2,(H,18,19)
• InChIKey: QOBLMSXUHNMBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00708042
• PubChem SID: 162064620
• PubChem CID: 655981

CALCULATED PROPERTIES

• Acid pKa: 3.0109396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08427453
• LogD (pH = 7.4): -0.93640876
• Log P: 2.5368702
• Molar Refractivity: 87.6491 cm^3
• Polarizability: 30.171024 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