methyl 2-{[(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 198983
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C18H14O5/c1-21-17(19)11-22-13-7-8-14-15(10-13)23-16(18(14)20)9-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b16-9-
• InChIKey: AWJQWUJAYKWQKT-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254893
• PubChem CID: 1803463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6684804
• LogD (pH = 7.4): 2.6684804
• Log P: 2.6684804
• Molar Refractivity: 84.3632 cm^3
• Polarizability: 32.244568 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds