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

• ChemBase ID: 190868
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2)C
• InChI: InChI=1S/C18H22O4/c1-11(2)8-9-20-14-6-7-16-15(10-14)17(13(5)22-16)18(19)21-12(3)4/h6-8,10,12H,9H2,1-5H3
• InChIKey: GJSDRJWQZQBJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246778
• PubChem CID: 800834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3123655
• LogD (pH = 7.4): 4.3123655
• Log P: 4.3123655
• Molar Refractivity: 86.8229 cm^3
• Polarizability: 34.224506 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