2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid

• ChemBase ID: 59587
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)C)cccc3
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C17H14O5/c1-9-14(21-10(2)16(18)19)8-7-12-11-5-3-4-6-13(11)17(20)22-15(9)12/h3-8,10H,1-2H3,(H,18,19)
• InChIKey: VIIZLJIIHXCDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanoic acid
• Synonyms: 2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid; 2-[(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]-propanoic acid; 2-((4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy)propanoic acid

Database IDs

• CAS Number: 314744-86-0
• MDL Number: MFCD02081427
• PubChem SID: 162064350
• PubChem CID: 2771990

CALCULATED PROPERTIES

• Acid pKa: 3.2980258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1430968
• LogD (pH = 7.4): -0.09869305
• Log P: 3.327825
• Molar Refractivity: 79.022 cm^3
• Polarizability: 31.582367 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false