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

• ChemBase ID: 187926
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=C)C)cc2
• InChI: InChI=1S/C17H20O5/c1-11(2)10-21-13-5-6-15-14(9-13)16(12(3)22-15)17(18)20-8-7-19-4/h5-6,9H,1,7-8,10H2,2-4H3
• InChIKey: KJQZSKKHQUTQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243836
• PubChem CID: 1583840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1053717
• LogD (pH = 7.4): 3.1053717
• Log P: 3.1053717
• Molar Refractivity: 83.0255 cm^3
• Polarizability: 33.072414 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds