(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

• ChemBase ID: 288509
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: O=C(/C=C(\O)/C=C/c1ccc(OC)c(OC)c1)/C=C/c1ccc(OC)c(OC)c1
• Canonical SMILES: COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)/O)ccc1OC
• InChI: InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
• InChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
• IUPAC Traditional name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
• Synonyms: 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one

Database IDs

• CAS Number: 917813-54-8
• MDL Number: MFCD22123809
• PubChem SID: 180674040
• PubChem CID: 6477182

CALCULATED PROPERTIES

• Acid pKa: 8.03653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.049567
• LogD (pH = 7.4): 3.9606256
• Log P: 4.0508275
• Molar Refractivity: 115.0909 cm^3
• Polarizability: 42.997536 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%