3-(4-bromophenoxy)-4-hydroxy-7-methoxy-2H-chromen-2-one

• ChemBase ID: 184367
• Molecular Formular: C16H11BrO5
• Molecular Mass: 363.15954
• Monoisotopic Mass: 361.97898545
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)Oc1ccc(Br)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C16H11BrO5/c1-20-11-6-7-12-13(8-11)22-16(19)15(14(12)18)21-10-4-2-9(17)3-5-10/h2-8,18H,1H3
• InChIKey: PFZDMEPJWILMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)-4-hydroxy-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-bromophenoxy)-4-hydroxy-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164240277
• PubChem CID: 54726198

CALCULATED PROPERTIES

• Acid pKa: 5.4561996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.875151
• LogD (pH = 7.4): 1.3023299
• Log P: 3.1979222
• Molar Refractivity: 83.7542 cm^3
• Polarizability: 31.964241 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds