1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene

C28H24F18O3 — CID 134604952

IUPAC1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F18O3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)49-20(14-47-21(23(29,30)31,24(32,33)34)25(35,36)37)15-48-22(26(38,39)40,27(41,42)43)28(44,45)46/h6-13,20H,2-5,14-15H2,1H3
InChIKeyLBDOWEMSUXASBS-UHFFFAOYSA-N
MW750.46 g/mol
LogP10.72
Rot. Bonds13

About 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene

1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene (PubChem CID 134604952) has the molecular formula C28H24F18O3 and a molecular weight of 750.46 g/mol. Its IUPAC name is 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene
PubChem CID134604952
Molecular FormulaC28H24F18O3
Molecular Weight750.46 g/mol
Exact Mass750.14
IUPAC Name1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F18O3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)49-20(14-47-21(23(29,30)31,24(32,33)34)25(35,36)37)15-48-22(26(38,39)40,27(41,42)43)28(44,45)46/h6-13,20H,2-5,14-15H2,1H3
InChIKeyLBDOWEMSUXASBS-UHFFFAOYSA-N
XLogP10.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.46
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene (CID 134604952) is 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene?
The InChIKey is LBDOWEMSUXASBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F18O3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)49-20(14-47-21(23(29,30)31,24(32,33)34)25(35,36)37)15-48-22(26(38,39)40,27(41,42)43)28(44,45)46/h6-13,20H,2-5,14-15H2,1H3.
What are the key properties of 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene?
1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene has a molecular weight of 750.46 g/mol, XLogP of 10.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy]propan-2-yloxy]-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 134604952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).