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

• ChemBase ID: 190991
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C18H22O5/c1-12(2)7-8-21-14-5-6-16-15(11-14)17(13(3)23-16)18(19)22-10-9-20-4/h5-7,11H,8-10H2,1-4H3
• InChIKey: WHKZZGXHFMWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246901
• PubChem CID: 1761867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4920068
• LogD (pH = 7.4): 3.4920068
• Log P: 3.4920068
• Molar Refractivity: 88.699 cm^3
• Polarizability: 34.9132 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