methyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 195861
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H14O6/c1-10-17(16(20)14-8-5-12(19)9-15(14)23-10)24-13-6-3-11(4-7-13)18(21)22-2/h3-9,19H,1-2H3
• InChIKey: XSBZKAXHWUDYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(7-hydroxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

Database IDs

• PubChem SID: 164251771
• PubChem CID: 5338363

CALCULATED PROPERTIES

• Acid pKa: 6.324244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0683024
• LogD (pH = 7.4): 2.053071
• Log P: 3.128493
• Molar Refractivity: 87.3407 cm^3
• Polarizability: 32.776054 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds