4-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 115739
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c12OC(Cc1cccc2OCc1ccc(C(=O)O)cc1)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C18H18O4/c1-18(2)10-14-4-3-5-15(16(14)22-18)21-11-12-6-8-13(9-7-12)17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: UACCNTFMAFPBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]methyl}benzoic acid
• Synonyms: 4-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]methyl}benzoic acid

Database IDs

• MDL Number: MFCD11986724
• PubChem SID: 162100448
• PubChem CID: 33678208

CALCULATED PROPERTIES

• Acid pKa: 4.063012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.327913
• LogD (pH = 7.4): 0.6551793
• Log P: 3.7769995
• Molar Refractivity: 83.2198 cm^3
• Polarizability: 31.994898 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.056

Product Information

• Purity: 95+%