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

• ChemBase ID: 193606
• Molecular Formular: C24H17BrO4
• Molecular Mass: 449.29338
• Monoisotopic Mass: 448.03102102
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(C)cccc1)cc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1C
• InChI: InChI=1S/C24H17BrO4/c1-14-5-3-4-6-19(14)24(27)29-18-11-12-20-21(13-18)28-15(2)22(23(20)26)16-7-9-17(25)10-8-16/h3-13H,1-2H3
• InChIKey: CNIUNSVDELGIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249516
• PubChem CID: 1593181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4832506
• LogD (pH = 7.4): 6.4832506
• Log P: 6.4832506
• Molar Refractivity: 116.0262 cm^3
• Polarizability: 43.730255 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds