4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate

• ChemBase ID: 108042
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: C/C=C(/c1ccc(OC(=O)C)cc1)\C(=C\C)\c1ccc(OC(=O)C)cc1
• Canonical SMILES: C/C=C(\C(=C\C)\c1ccc(cc1)OC(=O)C)/c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
• InChIKey: YWLLGDVBTLPARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate
• IUPAC Traditional name: 4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate
• Synonyms: DIENESTROL DIACETATE

Database IDs

• CAS Number: 84-19-5
• PubChem SID: 162093799
• PubChem CID: 24884313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6536136
• LogD (pH = 7.4): 4.6536136
• Log P: 4.6536136
• Molar Refractivity: 102.6602 cm^3
• Polarizability: 39.48531 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true