7-[(4-bromophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 206637
• Molecular Formular: C26H17BrO5
• Molecular Mass: 489.31418
• Monoisotopic Mass: 488.02593564
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1ccc(Br)cc1)cc2)C
• Canonical SMILES: Brc1ccc(cc1)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H17BrO5/c1-15-22(30-14-16-6-8-18(27)9-7-16)11-10-19-20(13-24(28)32-25(15)19)21-12-17-4-2-3-5-23(17)31-26(21)29/h2-13H,14H2,1H3
• InChIKey: DKFQPERWUPTBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-bromophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-bromophenyl)methoxy]-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164262547
• PubChem CID: 1776196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7577767
• LogD (pH = 7.4): 5.7577767
• Log P: 5.7577767
• Molar Refractivity: 124.4719 cm^3
• Polarizability: 47.257175 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds