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122921-57-7

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Basic Information
CAS No.: 122921-57-7
Name: [1,1'-Biphenyl]-4-carboxylic acid hexahydro-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-5-yl ester
Article Data: 10
Molecular Structure:
Molecular Structure of 122921-57-7 ([1,1'-Biphenyl]-4-carboxylic acid hexahydro-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-5-yl ester)
Formula: C31H25F3O6
Molecular Weight: 550.531
Synonyms: [1,1'-Biphenyl]-4-carboxylicacid,hexahydro-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]-2H-cyclopenta[b]furan-5-ylester (9CI);(3aR,4R,5R,6aS)-2-oxo-4-{(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}hexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylate;
Density: 1.3713
Melting Point: 699.684 °C at 760 mmHg
Boiling Point: 362.651 °C
Flash Point: 362.651oC
PSA: 78.90000
LogP: 6.05370
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Specification

The [1,1'-Biphenyl]-4-carboxylic acid hexahydro-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-5-yl ester, with the cas registry number 122921-57-7, has the systematic name of (3aR,4R,5R,6aS)-2-oxo-4-{(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}hexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylate. And the molecular formula of the chemical is C31H25F3O6.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 78.9 Å2; (7)Index of Refraction: 1.604; (8)Molar Refractivity: 138.038 cm3; (9)Molar Volume: 401.562 cm3; (10)Polarizability: 54.723×10-24cm3; (11)Surface Tension: 54.16 dyne/cm; (12)Density: 1.371 g/cm3; (13)Flash Point: 362.651 °C; (14)Enthalpy of Vaporization: 102.432 kJ/mol; (15)Boiling Point: 699.684 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c5cc(OCC(=O)/C=C/[C@H]3[C@H](OC(=O)c2ccc(c1ccccc1)cc2)C[C@@H]4OC(=O)C[C@H]34)ccc5
(2)InChI: InChI=1/C31H25F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1
(3)InChIKey: FLEHAOYBYPJWKG-SHQPEEILBR