3-(1-benzofuran-2-yl)-7-hydroxy-8-methyl-4H-chromen-4-one

• ChemBase ID: 185053
• Molecular Formular: C18H12O4
• Molecular Mass: 292.28548
• Monoisotopic Mass: 292.07355886
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)c(c(cc2)O)C
• Canonical SMILES: Oc1ccc2c(c1C)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H12O4/c1-10-14(19)7-6-12-17(20)13(9-21-18(10)12)16-8-11-4-2-3-5-15(11)22-16/h2-9,19H,1H3
• InChIKey: IMKPUBLPFUGNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-7-hydroxy-8-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-7-hydroxy-8-methylchromen-4-one

Database IDs

• PubChem SID: 164240963
• PubChem CID: 5734231

CALCULATED PROPERTIES

• Acid pKa: 6.8829994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6090484
• LogD (pH = 7.4): 3.0034423
• Log P: 3.626549
• Molar Refractivity: 81.4809 cm^3
• Polarizability: 32.02002 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds