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

• ChemBase ID: 188005
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)C)C(=O)OC(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C17H20O4/c1-10(2)9-19-13-6-7-15-14(8-13)16(12(5)21-15)17(18)20-11(3)4/h6-8,11H,1,9H2,2-5H3
• InChIKey: MAHXUNQQSLZXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243915
• PubChem CID: 933661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9257302
• LogD (pH = 7.4): 3.9257302
• Log P: 3.9257302
• Molar Refractivity: 81.1494 cm^3
• Polarizability: 32.381123 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