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

• ChemBase ID: 213442
• Molecular Formular: C26H17BrO6
• Molecular Mass: 505.31358
• Monoisotopic Mass: 504.02085026
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2ccc(Br)cc2)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1ccc(cc1)Br
• InChI: InChI=1S/C26H17BrO6/c1-30-18-8-9-20-21(13-25(28)32-24(20)11-18)22-10-16-4-7-19(12-23(16)33-26(22)29)31-14-15-2-5-17(27)6-3-15/h2-13H,14H2,1H3
• InChIKey: RKIOORKMIHJUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269352
• PubChem CID: 4967329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.086684
• LogD (pH = 7.4): 5.086684
• Log P: 5.086684
• Molar Refractivity: 125.8939 cm^3
• Polarizability: 48.04377 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds