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

• ChemBase ID: 190892
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C17H20O4/c1-5-19-17(18)16-12(4)21-15-7-6-13(10-14(15)16)20-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3
• InChIKey: LWGYCRZTXDCBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246802
• PubChem CID: 800794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8957903
• LogD (pH = 7.4): 3.8957903
• Log P: 3.8957903
• Molar Refractivity: 82.4041 cm^3
• Polarizability: 32.381145 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