Basic information
- Name:
6-Heptenoic acid,7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-,1,1-dimethylethyl ester, (5S,6E)-
- Superlist Name:
- tert-Butyl (E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-6-heptenoate
- CAS No.:
194934-95-7
- Molecular Structure:
![Molecular Structure of 194934-95-7 (6-Heptenoic acid,7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-,1,1-dimethylethyl ester, (5S,6E)-)](http://www.lookchem.com/300w/2010/0619/194934-95-7.jpg)
- Formula:
- C28H32FNO4
- Molecular Weight:
- 465.56
- Synonyms:
- 6-Heptenoicacid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-,1,1-dimethylethyl ester, [S-(E)]-;tert-Butyl (E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-6-heptenoate;
- Density:
- 1.13 g/cm3
- Boiling Point:
- 647.7 °C at 760 mmHg
- Flash Point:
- 345.5 °C
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Specification
The tert-Butyl (E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-6-heptenoate, with the CAS number 194934-95-7, is also called 6-Heptenoic acid,7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-,1,1-dimethylethyl ester, (5S,6E)-. Its molecular formula is C28H32FNO4. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the tert-Butyl (E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-6-heptenoate are: (1)ACD/LogP: 6.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.47; (4)ACD/LogD (pH 7.4): 6.47; (5)ACD/BCF (pH 5.5): 48474.09; (6)ACD/BCF (pH 7.4): 48401.55; (7)ACD/KOC (pH 5.5): 78608.18; (8)ACD/KOC (pH 7.4): 78490.55; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 68.53 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 131.32 cm3; (15)Molar Volume: 410.3 cm3; (16)Polarizability: 52.06×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Enthalpy of Vaporization: 100.36 kJ/mol; (19)Vapour Pressure: 1.16×10-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)CC(=O)CC(O)/C=C/c2c(c1ccccc1n2C(C)C)c3ccc(F)cc3
(2)InChI: InChI=1/C28H32FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21,31H,16-17H2,1-5H3/b15-14+
(3)InChIKey: CHEYRYWZYKYUHU-CCEZHUSRBD