1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one

• ChemBase ID: 142428
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: COc1cc(cc(c1)/C=C/C(=O)/C=C/c1cc(cc(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2cc(OC)cc(c2)OC)cc(c1)OC
• InChI: InChI=1S/C21H22O5/c1-23-18-9-15(10-19(13-18)24-2)5-7-17(22)8-6-16-11-20(25-3)14-21(12-16)26-4/h5-14H,1-4H3
• InChIKey: VXKNQOUEXUHOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: 1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one
• Synonyms: (1E,4E)-1,5-Bis(3,5-dimethoxyphenyl)-1,4-pentadien-3-one; (1E,4E)-1,5-双(3,5-二甲氧基苯基)-1,4-戊二烯-3-酮

Database IDs

• MDL Number: MFCD03415353
• PubChem SID: 24884244; 162236658
• PubChem CID: 5860762

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1944585
• LogD (pH = 7.4): 4.1944585
• Log P: 4.1944585
• Molar Refractivity: 102.88 cm^3
• Polarizability: 38.933193 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-114 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H22O5

DETAILS

Sigma Aldrich - 656852

Packaging
1 g in glass bottle