2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

C54H70F4O — CID 140976280

IUPAC2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(-c3cc(F)c(CCOCCc4c(F)cc(-c5ccc(CCC6CCC(CCCCC)CC6)cc5)cc4F)c(F)c3)cc2)CC1
InChIInChI=1S/C54H70F4O/c1-3-5-7-9-39-11-15-41(16-12-39)19-21-43-23-27-45(28-24-43)47-35-51(55)49(52(56)36-47)31-33-59-34-32-50-53(57)37-48(38-54(50)58)46-29-25-44(26-30-46)22-20-42-17-13-40(14-18-42)10-8-6-4-2/h23-30,35-42H,3-22,31-34H2,1-2H3
InChIKeyMJHXDYBVCKCRGI-UHFFFAOYSA-N
MW811.14 g/mol
LogP16.02
Rot. Bonds22

About 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 140976280) has the molecular formula C54H70F4O and a molecular weight of 811.14 g/mol. Its IUPAC name is 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
PubChem CID140976280
Molecular FormulaC54H70F4O
Molecular Weight811.14 g/mol
Exact Mass810.54
IUPAC Name2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(-c3cc(F)c(CCOCCc4c(F)cc(-c5ccc(CCC6CCC(CCCCC)CC6)cc5)cc4F)c(F)c3)cc2)CC1
InChIInChI=1S/C54H70F4O/c1-3-5-7-9-39-11-15-41(16-12-39)19-21-43-23-27-45(28-24-43)47-35-51(55)49(52(56)36-47)31-33-59-34-32-50-53(57)37-48(38-54(50)58)46-29-25-44(26-30-46)22-20-42-17-13-40(14-18-42)10-8-6-4-2/h23-30,35-42H,3-22,31-34H2,1-2H3
InChIKeyMJHXDYBVCKCRGI-UHFFFAOYSA-N
XLogP16.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.14
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene with MolForge

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Related Compounds

5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
CID 70820995
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
CID 19419990
CID 19419990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (CID 140976280) is 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is CCCCCC1CCC(CCc2ccc(-c3cc(F)c(CCOCCc4c(F)cc(-c5ccc(CCC6CCC(CCCCC)CC6)cc5)cc4F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is MJHXDYBVCKCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70F4O/c1-3-5-7-9-39-11-15-41(16-12-39)19-21-43-23-27-45(28-24-43)47-35-51(55)49(52(56)36-47)31-33-59-34-32-50-53(57)37-48(38-54(50)58)46-29-25-44(26-30-46)22-20-42-17-13-40(14-18-42)10-8-6-4-2/h23-30,35-42H,3-22,31-34H2,1-2H3.
What are the key properties of 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 811.14 g/mol, XLogP of 16.02, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 140976280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).