3-(1-benzofuran-2-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 180689
• Molecular Formular: C19H12O5
• Molecular Mass: 320.29558
• Monoisotopic Mass: 320.06847348
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H12O5/c1-11(20)23-13-6-7-14-17(9-13)22-10-15(19(14)21)18-8-12-4-2-3-5-16(12)24-18/h2-10H,1H3
• InChIKey: QFXMGXDJEBPJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164236599
• PubChem CID: 728408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.023954
• LogD (pH = 7.4): 3.023954
• Log P: 3.023954
• Molar Refractivity: 85.5912 cm^3
• Polarizability: 34.07322 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds