methyl 4-bromo-3,5-dimethoxybenzoate

• ChemBase ID: 90093
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: Brc1c(cc(cc1OC)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)OC)Br
• InChI: InChI=1S/C10H11BrO4/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5H,1-3H3
• InChIKey: DBPNSECLVZPWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 4-bromo-3,5-dimethoxybenzoate
• Synonyms: Methyl 4-bromo-3,5-dimethoxybenzoate

Database IDs

• MDL Number: MFCD06628784
• PubChem SID: 162076948
• PubChem CID: 117713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4301329
• LogD (pH = 7.4): 2.4301329
• Log P: 2.4301329
• Molar Refractivity: 58.6325 cm^3
• Polarizability: 22.764746 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true