5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene

C48H66F4O — CID 140976283

IUPAC5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
SMILESCC/C=C/C1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(/C=C/CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C48H66F4O/c1-3-5-7-33-9-13-35(14-10-33)37-17-21-39(22-18-37)41-29-45(49)43(46(50)30-41)25-27-53-28-26-44-47(51)31-42(32-48(44)52)40-23-19-38(20-24-40)36-15-11-34(12-16-36)8-6-4-2/h5-8,29-40H,3-4,9-28H2,1-2H3/b7-5+,8-6+
InChIKeyDSLFKSUZGNWRLH-KQQUZDAGSA-N
MW735.05 g/mol
LogP14.14
Rot. Bonds14

About 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene

5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene (PubChem CID 140976283) has the molecular formula C48H66F4O and a molecular weight of 735.05 g/mol. Its IUPAC name is 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
PubChem CID140976283
Molecular FormulaC48H66F4O
Molecular Weight735.05 g/mol
Exact Mass734.50
IUPAC Name5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
SMILESCC/C=C/C1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(/C=C/CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C48H66F4O/c1-3-5-7-33-9-13-35(14-10-33)37-17-21-39(22-18-37)41-29-45(49)43(46(50)30-41)25-27-53-28-26-44-47(51)31-42(32-48(44)52)40-23-19-38(20-24-40)36-15-11-34(12-16-36)8-6-4-2/h5-8,29-40H,3-4,9-28H2,1-2H3/b7-5+,8-6+
InChIKeyDSLFKSUZGNWRLH-KQQUZDAGSA-N
XLogP14.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.05
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene with MolForge

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Related Compounds

5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[3-[3-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
CID 140976244
5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
CID 140976229
5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
CID 140976214
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
CID 70797561
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene (CID 140976283) is 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene is CC/C=C/C1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(/C=C/CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The InChIKey is DSLFKSUZGNWRLH-KQQUZDAGSA-N. The full InChI is InChI=1S/C48H66F4O/c1-3-5-7-33-9-13-35(14-10-33)37-17-21-39(22-18-37)41-29-45(49)43(46(50)30-41)25-27-53-28-26-44-47(51)31-42(32-48(44)52)40-23-19-38(20-24-40)36-15-11-34(12-16-36)8-6-4-2/h5-8,29-40H,3-4,9-28H2,1-2H3/b7-5+,8-6+.
What are the key properties of 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene has a molecular weight of 735.05 g/mol, XLogP of 14.14, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 140976283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).