3-{7-[(4-fluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one

• ChemBase ID: 206596
• Molecular Formular: C26H17FO6
• Molecular Mass: 444.4079832
• Monoisotopic Mass: 444.10091648
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1ccc(F)cc1)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1)F
• InChI: InChI=1S/C26H17FO6/c1-30-22-4-2-3-16-11-21(26(29)33-25(16)22)20-13-24(28)32-23-12-18(9-10-19(20)23)31-14-15-5-7-17(27)8-6-15/h2-13H,14H2,1H3
• InChIKey: PHMAQZOFJXLYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(4-fluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{7-[(4-fluorophenyl)methoxy]-2-oxochromen-4-yl}-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164262506
• PubChem CID: 1776074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4606338
• LogD (pH = 7.4): 4.4606338
• Log P: 4.4606338
• Molar Refractivity: 118.4875 cm^3
• Polarizability: 44.9686 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds