4-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 187080
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H14O5/c1-11-8-17(19)23-16-9-14(6-7-15(11)16)22-10-12-2-4-13(5-3-12)18(20)21/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: VYVQQZMKVHGRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-methyl-2-oxochromen-7-yl)oxy]methyl}benzoic acid
• Synonyms: 4-(4-Methyl-2-oxo-2H-chromen-7-yloxymethyl)-benzoic acid

Database IDs

• MDL Number: MFCD02058233
• PubChem SID: 164242990
• PubChem CID: 854920

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8580527
• LogD (pH = 7.4): 0.18531889
• Log P: 3.307139
• Molar Refractivity: 84.1626 cm^3
• Polarizability: 31.98247 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds