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

• ChemBase ID: 190738
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC=C(C)C)cc2)c1ccccc1
• InChI: InChI=1S/C22H22O4/c1-4-24-22(23)20-18-14-17(25-13-12-15(2)3)10-11-19(18)26-21(20)16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3
• InChIKey: QHWIHBWWDRRQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246648
• PubChem CID: 1535423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2634554
• LogD (pH = 7.4): 5.2634554
• Log P: 5.2634554
• Molar Refractivity: 102.2681 cm^3
• Polarizability: 41.635983 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds