3-{7-[(3-bromophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-7,8-dimethoxy-2H-chromen-2-one

• ChemBase ID: 214827
• Molecular Formular: C27H19BrO7
• Molecular Mass: 535.33956
• Monoisotopic Mass: 534.03141495
• SMILES: c1(c2c(=O)oc3c(c(ccc3c2)OC)OC)c2c(oc(=O)c1)cc(OCc1cc(Br)ccc1)cc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Br
• InChI: InChI=1S/C27H19BrO7/c1-31-22-9-6-16-11-21(27(30)35-25(16)26(22)32-2)20-13-24(29)34-23-12-18(7-8-19(20)23)33-14-15-4-3-5-17(28)10-15/h3-13H,14H2,1-2H3
• InChIKey: DIIVOYWZPMYUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(3-bromophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-7,8-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{7-[(3-bromophenyl)methoxy]-2-oxochromen-4-yl}-7,8-dimethoxychromen-2-one

Database IDs

• PubChem SID: 164270737
• PubChem CID: 16405498

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9290133
• LogD (pH = 7.4): 4.9290133
• Log P: 4.9290133
• Molar Refractivity: 132.3571 cm^3
• Polarizability: 50.595898 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds