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

C50H70F4O — CID 140976244

IUPAC5-[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
SMILESCC/C=C/C1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(F)cc(C5CCC(C6CCC(/C=C/CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C50H70F4O/c1-3-5-9-35-13-17-37(18-14-35)39-21-25-41(26-22-39)43-31-47(51)45(48(52)32-43)11-7-29-55-30-8-12-46-49(53)33-44(34-50(46)54)42-27-23-40(24-28-42)38-19-15-36(16-20-38)10-6-4-2/h5-6,9-10,31-42H,3-4,7-8,11-30H2,1-2H3/b9-5+,10-6+
InChIKeyLXNAXDVGLJFIEW-NXZHAISVSA-N
MW763.10 g/mol
LogP14.92
Rot. Bonds16

About 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

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 (PubChem CID 140976244) has the molecular formula C50H70F4O and a molecular weight of 763.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID140976244
Molecular FormulaC50H70F4O
Molecular Weight763.10 g/mol
Exact Mass762.54
IUPAC Name5-[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
SMILESCC/C=C/C1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(F)cc(C5CCC(C6CCC(/C=C/CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C50H70F4O/c1-3-5-9-35-13-17-37(18-14-35)39-21-25-41(26-22-39)43-31-47(51)45(48(52)32-43)11-7-29-55-30-8-12-46-49(53)33-44(34-50(46)54)42-27-23-40(24-28-42)38-19-15-36(16-20-38)10-6-4-2/h5-6,9-10,31-42H,3-4,7-8,11-30H2,1-2H3/b9-5+,10-6+
InChIKeyLXNAXDVGLJFIEW-NXZHAISVSA-N
XLogP14.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.10
LogP ≤ 514.92
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-[3-[3-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C/C1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(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-[3-[3-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene?
The InChIKey is LXNAXDVGLJFIEW-NXZHAISVSA-N. The full InChI is InChI=1S/C50H70F4O/c1-3-5-9-35-13-17-37(18-14-35)39-21-25-41(26-22-39)43-31-47(51)45(48(52)32-43)11-7-29-55-30-8-12-46-49(53)33-44(34-50(46)54)42-27-23-40(24-28-42)38-19-15-36(16-20-38)10-6-4-2/h5-6,9-10,31-42H,3-4,7-8,11-30H2,1-2H3/b9-5+,10-6+.
What are the key properties of 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?
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 has a molecular weight of 763.10 g/mol, XLogP of 14.92, 16 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-[3-[3-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene is sourced from PubChem (CID 140976244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).