3-[(4-bromophenyl)methoxy]-1-hydroxy-9H-xanthen-9-one

• ChemBase ID: 208703
• Molecular Formular: C20H13BrO4
• Molecular Mass: 397.21882
• Monoisotopic Mass: 395.9997209
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(Br)cc1)cccc3
• Canonical SMILES: Brc1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C20H13BrO4/c21-13-7-5-12(6-8-13)11-24-14-9-16(22)19-18(10-14)25-17-4-2-1-3-15(17)20(19)23/h1-10,22H,11H2
• InChIKey: HMXBUIUXWALQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methoxy]-1-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 3-[(4-bromophenyl)methoxy]-1-hydroxyxanthen-9-one

Database IDs

• PubChem SID: 164264613
• PubChem CID: 6216642

CALCULATED PROPERTIES

• Acid pKa: 9.526552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6415887
• LogD (pH = 7.4): 5.6384225
• Log P: 5.641629
• Molar Refractivity: 97.4958 cm^3
• Polarizability: 37.43423 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds