4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate

• ChemBase ID: 130706
• Molecular Formular: C24H28O4
• Molecular Mass: 380.47672
• Monoisotopic Mass: 380.19875938
• SMILES: CC/C(=C(/CC)\c1ccc(cc1)OC(=O)CC)/c1ccc(cc1)OC(=O)CC
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC
• InChI: InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
• InChIKey: VZMLEMYJUIIHNF-QURGRASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate
• IUPAC Traditional name: 4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate
• Synonyms: Diethylstilbestrol dipropionate; (E)-3,4-二苯基-3-亚己基-p,p'-二丙酸酯; 二丙酸己烯雌酚; 己烯雌酚丙酸酯

Database IDs

• CAS Number: 130-80-3
• EC Number: 204-995-4
• MDL Number: MFCD00027002
• PubChem SID: 24893790; 162224984
• PubChem CID: 657220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.416607
• LogD (pH = 7.4): 6.416607
• Log P: 6.416607
• Molar Refractivity: 110.7974 cm^3
• Polarizability: 43.41426 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WJ5775000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-61-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H350-H360
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: analytical standard, for drug analysis