7-tert-butyl-5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 268118
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: c1(oc2c(c1C)cc(cc2C(C)(C)C)OC)C(=O)O
• Canonical SMILES: COc1cc(c2c(c1)c(C)c(o2)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C15H18O4/c1-8-10-6-9(18-5)7-11(15(2,3)4)13(10)19-12(8)14(16)17/h6-7H,1-5H3,(H,16,17)
• InChIKey: NAQGWLRVNCPOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-tert-butyl-5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 7-tert-butyl-5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD12540705
• PubChem SID: 164324028
• PubChem CID: 43332497

CALCULATED PROPERTIES

• Log P: 3.6107597
• Molar Refractivity: 72.2031 cm^3
• Polarizability: 28.607683 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.957753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1098382
• LogD (pH = 7.4): 0.13136286

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.554

Product Information

• Purity: 95%