3-(4-bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate

• ChemBase ID: 193806
• Molecular Formular: C24H17BrO5
• Molecular Mass: 465.29278
• Monoisotopic Mass: 464.02593564
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(OC)cccc1)cc2)c1ccc(cc1)Br
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C24H17BrO5/c1-14-22(15-7-9-16(25)10-8-15)23(26)18-12-11-17(13-21(18)29-14)30-24(27)19-5-3-4-6-20(19)28-2/h3-13H,1-2H3
• InChIKey: JTURZVGXOLBFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate
• IUPAC Traditional name: 3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164249716
• PubChem CID: 1579749

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8121576
• LogD (pH = 7.4): 5.8121576
• Log P: 5.8121576
• Molar Refractivity: 117.4482 cm^3
• Polarizability: 44.518333 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds