3-(4-bromophenyl)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 195989
• Molecular Formular: C24H17BrO6
• Molecular Mass: 481.29218
• Monoisotopic Mass: 480.02085026
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1ccc(cc1)Br
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Br
• InChI: InChI=1S/C24H17BrO6/c1-28-20-10-5-15(11-22(20)29-2)24(27)31-17-8-9-18-21(12-17)30-13-19(23(18)26)14-3-6-16(25)7-4-14/h3-13H,1-2H3
• InChIKey: DWFJFOGJZGUNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(4-bromophenyl)-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164251899
• PubChem CID: 1799816

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.452414
• LogD (pH = 7.4): 5.452414
• Log P: 5.452414
• Molar Refractivity: 118.0923 cm^3
• Polarizability: 45.237656 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds