2-({3-[(2-methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)propanoic acid

• ChemBase ID: 191910
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: c1(c(oc2c1cc(OC(C(=O)O)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: Cc1oc2c(c1C(=O)OCCOC)cc(cc2)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O7/c1-9-14(16(19)21-7-6-20-3)12-8-11(4-5-13(12)23-9)22-10(2)15(17)18/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)
• InChIKey: ODAPTVSSFGLOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({3-[(2-methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)propanoic acid

Database IDs

• PubChem SID: 164247820
• PubChem CID: 2936628

CALCULATED PROPERTIES

• Acid pKa: 3.6891952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36826319
• LogD (pH = 7.4): -1.132286
• Log P: 2.1775084
• Molar Refractivity: 80.1593 cm^3
• Polarizability: 32.051918 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds