propan-2-yl 2-methyl-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1-benzofuran-3-carboxylate

• ChemBase ID: 188336
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c1(c(oc2c1cc(cc2)OC/C=C/c1ccccc1)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(C)oc2c1cc(OC/C=C/c1ccccc1)cc2)C
• InChI: InChI=1S/C22H22O4/c1-15(2)25-22(23)21-16(3)26-20-12-11-18(14-19(20)21)24-13-7-10-17-8-5-4-6-9-17/h4-12,14-15H,13H2,1-3H3/b10-7+
• InChIKey: WRFJEWONFUGUOY-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244246
• PubChem CID: 1583833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.285508
• LogD (pH = 7.4): 5.285508
• Log P: 5.285508
• Molar Refractivity: 102.6359 cm^3
• Polarizability: 40.2257 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