6-bromo-5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 191257
• Molecular Formular: C20H23BrO4
• Molecular Mass: 407.29822
• Monoisotopic Mass: 406.07797122
• SMILES: c1(c2c(oc1C)cc(c(c2)OC/C=C(/CCC=C(C)C)\C)Br)C(=O)O
• Canonical SMILES: C/C(=C\COc1cc2c(cc1Br)oc(c2C(=O)O)C)/CCC=C(C)C
• InChI: InChI=1S/C20H23BrO4/c1-12(2)6-5-7-13(3)8-9-24-18-10-15-17(11-16(18)21)25-14(4)19(15)20(22)23/h6,8,10-11H,5,7,9H2,1-4H3,(H,22,23)/b13-8+
• InChIKey: YMJQHFZWGRYSNK-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• PubChem SID: 164247167
• PubChem CID: 1565641

CALCULATED PROPERTIES

• Acid pKa: 4.113087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.220296
• LogD (pH = 7.4): 2.5308883
• Log P: 5.6215553
• Molar Refractivity: 104.3118 cm^3
• Polarizability: 40.126705 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds