ethyl 2-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 187618
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(OCC(=C)C)cc2
• InChI: InChI=1S/C16H18O4/c1-5-18-16(17)15-11(4)20-14-7-6-12(8-13(14)15)19-9-10(2)3/h6-8H,2,5,9H2,1,3-4H3
• InChIKey: VVPSZZRECFOKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164243528
• PubChem CID: 702017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5091553
• LogD (pH = 7.4): 3.5091553
• Log P: 3.5091553
• Molar Refractivity: 76.7306 cm^3
• Polarizability: 30.538162 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds