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129332-29-2

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Basic Information
CAS No.: 129332-29-2
Name: tert-Butyl (E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate
Article Data: 7
Molecular Structure:
Molecular Structure of 129332-29-2 (tert-Butyl (E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate)
Formula: C28H34FNO4
Molecular Weight: 467.581
Synonyms: 6-Heptenoic acid,7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-,1,1-dimethylethyl ester, [R*,S*-(E)]-;
Density: 1.139 g/cm3
Boiling Point: 642.264 °C at 760 mmHg
Flash Point: 342.229 °C
PSA: 71.69000
LogP: 5.88520
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Specification

The tert-Butyl (E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate, with the CAS registry number 129332-29-2, is also known as 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-. This chemical's molecular formula is C28H34FNO4 and molecular weight is 467.58. Its systematic name is called tert-butyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate.

Physical properties of tert-Butyl (E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate: (1)ACD/LogP: 6.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 8024; (6)ACD/BCF (pH 7.4): 8024; (7)ACD/KOC (pH 5.5): 21694; (8)ACD/KOC (pH 7.4): 21694; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 131.323 cm3; (14)Molar Volume: 410.384 cm3; (15)Surface Tension: 37.986 dyne/cm; (16)Density: 1.139 g/cm3; (17)Flash Point: 342.229 °C; (18)Enthalpy of Vaporization: 99.622 kJ/mol; (19)Boiling Point: 642.264 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C[C@H](O)C[C@H](O)/C=C/c2c(c1ccccc1n2C(C)C)c3ccc(F)cc3
(2)InChI: InChI=1/C28H34FNO4/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/h6-15,18,21-22,31-32H,16-17H2,1-5H3/b15-14+/t21-,22-/m1/s1
(3)InChIKey: USGKHYXJISAYPE-UQECUQMJBT