3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-[(4-fluorophenyl)methoxy]-6-propyl-4H-chromen-4-one

• ChemBase ID: 196378
• Molecular Formular: C28H25FO5
• Molecular Mass: 460.4935032
• Monoisotopic Mass: 460.16860212
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCc1ccc(F)cc1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)F)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C28H25FO5/c1-2-4-20-13-22-26(15-25(20)33-16-18-5-8-21(29)9-6-18)34-17-23(28(22)30)19-7-10-24-27(14-19)32-12-3-11-31-24/h5-10,13-15,17H,2-4,11-12,16H2,1H3
• InChIKey: ISBJTJROEDSWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-[(4-fluorophenyl)methoxy]-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-[(4-fluorophenyl)methoxy]-6-propylchromen-4-one

Database IDs

• PubChem SID: 164252288
• PubChem CID: 1800730

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.022723
• LogD (pH = 7.4): 6.022723
• Log P: 6.022723
• Molar Refractivity: 127.0984 cm^3
• Polarizability: 48.627747 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