ethyl 3-oxo-2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butanoate

• ChemBase ID: 121935
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: C\1(=C(/C(=O)OCC)\C(=O)C)/OC(=O)c2c1cccc2
• Canonical SMILES: CCOC(=O)/C(=C/1\OC(=O)c2c1cccc2)/C(=O)C
• InChI: InChI=1S/C14H12O5/c1-3-18-14(17)11(8(2)15)12-9-6-4-5-7-10(9)13(16)19-12/h4-7H,3H2,1-2H3/b12-11-
• InChIKey: PDPRWZQOTIGGHM-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butanoate
• IUPAC Traditional name: ethyl 3-oxo-2-[(1Z)-3-oxo-2-benzofuran-1-ylidene]butanoate
• Synonyms: (Z)-ethyl 3-oxo-2-(3-oxoisobenzofuran-1(3H)-ylidene)butanoate

Database IDs

• PubChem SID: 162216288
• PubChem CID: 659466

CALCULATED PROPERTIES

• Acid pKa: 17.919262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8271983
• LogD (pH = 7.4): 1.8271983
• Log P: 1.8271983
• Molar Refractivity: 67.8593 cm^3
• Polarizability: 25.774097 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true