4-hydroxy-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2H-chromen-2-one

• ChemBase ID: 224340
• Molecular Formular: C17H10O5
• Molecular Mass: 294.2583
• Monoisotopic Mass: 294.05282342
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C1OC(=O)c2c1cccc2
• Canonical SMILES: O=C1OC(c2c1cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C17H10O5/c18-14-11-7-3-4-8-12(11)21-17(20)13(14)15-9-5-1-2-6-10(9)16(19)22-15/h1-8,15,18H
• InChIKey: SOCNCJJCXYBPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one

Database IDs

• PubChem SID: 164280250
• PubChem CID: 54706447

CALCULATED PROPERTIES

• Acid pKa: 5.56911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9835863
• LogD (pH = 7.4): 0.4551549
• Log P: 2.2508862
• Molar Refractivity: 77.6195 cm^3
• Polarizability: 29.611973 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds