3-[2-(4-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 183463
• Molecular Formular: C18H15BrO5
• Molecular Mass: 391.2127
• Monoisotopic Mass: 390.01028558
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C18H15BrO5/c1-22-14-8-7-12-15(24-18(21)16(12)17(14)23-2)9-13(20)10-3-5-11(19)6-4-10/h3-8,15H,9H2,1-2H3
• InChIKey: WHPWGIWERUNXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[2-(4-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164239373
• PubChem CID: 2864968

CALCULATED PROPERTIES

• Acid pKa: 13.872591
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5103624
• LogD (pH = 7.4): 3.5103621
• Log P: 3.5103624
• Molar Refractivity: 91.4584 cm^3
• Polarizability: 35.23638 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds