(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

• ChemBase ID: 200574
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C21H14O6/c1-24-17-7-3-2-6-16(17)21(23)26-14-8-9-15-18(12-14)27-19(20(15)22)11-13-5-4-10-25-13/h2-12H,1H3/b19-11-
• InChIKey: SZDFYNLSXNIHTE-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164256484
• PubChem CID: 1758214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7662852
• LogD (pH = 7.4): 3.7662852
• Log P: 3.7662852
• Molar Refractivity: 97.7033 cm^3
• Polarizability: 36.832603 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds