(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase ID: 201624
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C21H14O6/c1-24-14-6-4-13(5-7-14)21(23)26-16-8-9-17-18(12-16)27-19(20(17)22)11-15-3-2-10-25-15/h2-12H,1H3/b19-11-
• InChIKey: OOTITHICCZEDMR-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164257534
• PubChem CID: 1760617

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: 36.82992 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