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

C44H62F4O — CID 140976229

IUPAC5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C44H62F4O/c1-3-29-5-9-31(10-6-29)33-13-17-35(18-14-33)37-25-41(45)39(42(46)26-37)21-23-49-24-22-40-43(47)27-38(28-44(40)48)36-19-15-34(16-20-36)32-11-7-30(4-2)8-12-32/h25-36H,3-24H2,1-2H3
InChIKeyZWMVBWIBVVFWFF-UHFFFAOYSA-N
MW682.97 g/mol
LogP13.03
Rot. Bonds12

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

5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene (PubChem CID 140976229) has the molecular formula C44H62F4O and a molecular weight of 682.97 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
PubChem CID140976229
Molecular FormulaC44H62F4O
Molecular Weight682.97 g/mol
Exact Mass682.47
IUPAC Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C44H62F4O/c1-3-29-5-9-31(10-6-29)33-13-17-35(18-14-33)37-25-41(45)39(42(46)26-37)21-23-49-24-22-40-43(47)27-38(28-44(40)48)36-19-15-34(16-20-36)32-11-7-30(4-2)8-12-32/h25-36H,3-24H2,1-2H3
InChIKeyZWMVBWIBVVFWFF-UHFFFAOYSA-N
XLogP13.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.97
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
CID 140976214
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
4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenol
CID 165344858
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
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
6-[4-(4-ethylcyclohexyl)cyclohexyl]-1,8-difluoronaphthalen-2-ol
CID 139850031
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867301

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene (CID 140976229) is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene is CCC1CCC(C2CCC(c3cc(F)c(CCOCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
The InChIKey is ZWMVBWIBVVFWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62F4O/c1-3-29-5-9-31(10-6-29)33-13-17-35(18-14-33)37-25-41(45)39(42(46)26-37)21-23-49-24-22-40-43(47)27-38(28-44(40)48)36-19-15-34(16-20-36)32-11-7-30(4-2)8-12-32/h25-36H,3-24H2,1-2H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene?
5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene has a molecular weight of 682.97 g/mol, XLogP of 13.03, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 140976229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).