3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-bromobenzoate

• ChemBase ID: 189739
• Molecular Formular: C23H15BrO6
• Molecular Mass: 467.2656
• Monoisotopic Mass: 466.0052002
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)Br)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C23H15BrO6/c1-27-16-6-8-17(9-7-16)29-21-13-28-20-12-18(10-11-19(20)22(21)25)30-23(26)14-2-4-15(24)5-3-14/h2-13H,1H3
• InChIKey: RXEOYBGUWDFXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-bromobenzoate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-4-oxochromen-7-yl 4-bromobenzoate

Database IDs

• PubChem SID: 164245649
• PubChem CID: 1181422

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.4990253
• Log P: 5.4990253
• Molar Refractivity: 113.4043 cm^3
• Polarizability: 43.343945 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4990253

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds