(2Z)-2-[(2E)-1-ethoxy-3-phenylprop-2-en-1-ylidene]-4-methoxycyclopent-4-ene-1,3-dione

• ChemBase ID: 304072
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C1(=CC(=O)/C(=C(\C=C\c2ccccc2)/OCC)/C1=O)OC
• Canonical SMILES: CCO/C(=C\1/C(=O)C=C(C1=O)OC)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-3-21-14(10-9-12-7-5-4-6-8-12)16-13(18)11-15(20-2)17(16)19/h4-11H,3H2,1-2H3/b10-9+,16-14-
• InChIKey: BEDCQNBTLHLBEP-WPVXAIGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-1-ethoxy-3-phenylprop-2-en-1-ylidene]-4-methoxycyclopent-4-ene-1,3-dione
• IUPAC Traditional name: (2Z)-2-[(2E)-1-ethoxy-3-phenylprop-2-en-1-ylidene]-4-methoxycyclopent-4-ene-1,3-dione
• Synonyms: Ethyllucidone

Database IDs

• CAS Number: 1195233-59-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7085314
• LogD (pH = 7.4): 2.7085314
• Log P: 2.7085314
• Molar Refractivity: 83.9853 cm^3
• Polarizability: 30.733637 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder