propan-2-yl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199642
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O)C
• InChI: InChI=1S/C18H16O6/c1-11(2)23-17(19)10-22-13-5-6-14-15(8-13)24-16(18(14)20)9-12-4-3-7-21-12/h3-9,11H,10H2,1-2H3/b16-9-
• InChIKey: IBJKQKSXCAOXHU-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164255552
• PubChem CID: 1804215

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.50211
• LogD (pH = 7.4): 2.50211
• Log P: 2.50211
• Molar Refractivity: 85.9215 cm^3
• Polarizability: 32.83792 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds