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

• ChemBase ID: 201152
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O)C
• InChI: InChI=1S/C17H14O6/c1-10(17(19)20-2)22-12-5-6-13-14(9-12)23-15(16(13)18)8-11-4-3-7-21-11/h3-10H,1-2H3/b15-8-
• InChIKey: AAUGIJYOWKMARZ-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257062
• PubChem CID: 5919819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2974913
• LogD (pH = 7.4): 2.2974913
• Log P: 2.2974913
• Molar Refractivity: 81.248 cm^3
• Polarizability: 31.006647 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