4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 200266
• Molecular Formular: C19H13FO4
• Molecular Mass: 324.3025232
• Monoisotopic Mass: 324.07978712
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)c(c2c(o1)ccc(c2)F)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H13FO4/c1-10-14-7-11(20)3-6-16(14)24-19(10)15-9-18(21)23-17-8-12(22-2)4-5-13(15)17/h3-9H,1-2H3
• InChIKey: ZLAWEODVELTDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164256176
• PubChem CID: 908440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7941349
• LogD (pH = 7.4): 3.7941349
• Log P: 3.7941349
• Molar Refractivity: 95.5407 cm^3
• Polarizability: 33.59807 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds