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

• ChemBase ID: 197527
• Molecular Formular: C25H19BrO5
• Molecular Mass: 479.31936
• Monoisotopic Mass: 478.04158571
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(Br)cc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Brc1ccc(cc1)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H19BrO5/c1-15-24(17-4-9-21-23(12-17)29-11-10-28-21)25(27)20-8-7-19(13-22(20)31-15)30-14-16-2-5-18(26)6-3-16/h2-9,12-13H,10-11,14H2,1H3
• InChIKey: MPLAYXUYEQZTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253437
• PubChem CID: 1279287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.388328
• LogD (pH = 7.4): 5.388328
• Log P: 5.388328
• Molar Refractivity: 121.2153 cm^3
• Polarizability: 46.25587 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds