propan-2-yl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 190773
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(c(oc2c1cc(OC(=O)c1oc3c(c1)cccc3)cc2)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H18O6/c1-12(2)25-22(24)20-13(3)26-18-9-8-15(11-16(18)20)27-21(23)19-10-14-6-4-5-7-17(14)28-19/h4-12H,1-3H3
• InChIKey: UJMLUADGRZQHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: isopropyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246683
• PubChem CID: 3839435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8493505
• LogD (pH = 7.4): 4.8493505
• Log P: 4.8493505
• Molar Refractivity: 101.763 cm^3
• Polarizability: 41.119633 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds