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

• ChemBase ID: 201749
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C19H16O6/c1-2-9-23-19(22)12-3-6-14(7-4-12)25-17-11-24-16-10-13(20)5-8-15(16)18(17)21/h3-8,10-11,20H,2,9H2,1H3
• InChIKey: SQFGBFBIJMOAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257659
• PubChem CID: 5573880

CALCULATED PROPERTIES

• Acid pKa: 6.3330674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.74669
• LogD (pH = 7.4): 2.7377307
• Log P: 3.8057506
• Molar Refractivity: 90.7942 cm^3
• Polarizability: 34.610214 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds