(2E)-4,5-dimethoxy-2-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]cyclopent-4-ene-1,3-dione

• ChemBase ID: 304049
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C1(=C(C(=O)/C(=C(\C=C\c2ccccc2)/OC)/C1=O)OC)OC
• Canonical SMILES: CO/C(=C/1\C(=O)C(=C(C1=O)OC)OC)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
• InChIKey: KXRUALBXWXRUTD-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,5-dimethoxy-2-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]cyclopent-4-ene-1,3-dione
• IUPAC Traditional name: (2E)-4,5-dimethoxy-2-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]cyclopent-4-ene-1,3-dione
• Synonyms: Methyllinderone

Database IDs

• CAS Number: 3984-73-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.945893
• LogD (pH = 7.4): 1.945893
• Log P: 1.945893
• Molar Refractivity: 85.9553 cm^3
• Polarizability: 31.437038 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 99.0