3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-6-propyl-4H-chromen-4-one

• ChemBase ID: 196018
• Molecular Formular: C27H23FO5
• Molecular Mass: 446.4669232
• Monoisotopic Mass: 446.15295206
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCc1ccc(F)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)F)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H23FO5/c1-2-3-19-12-21-25(14-24(19)32-15-17-4-7-20(28)8-5-17)33-16-22(27(21)29)18-6-9-23-26(13-18)31-11-10-30-23/h4-9,12-14,16H,2-3,10-11,15H2,1H3
• InChIKey: KHGROIRHVKWIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-6-propylchromen-4-one

Database IDs

• PubChem SID: 164251928
• PubChem CID: 1799884

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.9627633
• LogD (pH = 7.4): 5.9627633
• Log P: 5.9627633
• Molar Refractivity: 122.233 cm^3
• Polarizability: 46.789104 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds