3-(7-methoxy-1-benzofuran-5-yl)propyl formate

• ChemBase ID: 305343
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(cc(c2c(c1)cco2)OC)CCCOC=O
• Canonical SMILES: O=COCCCc1cc(OC)c2c(c1)cco2
• InChI: InChI=1S/C13H14O4/c1-15-12-8-10(3-2-5-16-9-14)7-11-4-6-17-13(11)12/h4,6-9H,2-3,5H2,1H3
• InChIKey: NCWYODRUPDSYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-1-benzofuran-5-yl)propyl formate
• IUPAC Traditional name: 3-(7-methoxy-1-benzofuran-5-yl)propyl formate
• Synonyms: 5-(3-Formyloxypropyl)-7-methoxybenzofuran; BBP01807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3330047
• LogD (pH = 7.4): 2.3330047
• Log P: 2.3330047
• Molar Refractivity: 62.1952 cm^3
• Polarizability: 25.353354 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil