1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

C72H114F4O — CID 154489055

IUPAC1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(CCc3c(CC4CCC(CC)CC4)cc(Oc4cc(CC5CCC(CC)CC5)c(CCC5CCC(C6CCC(CCCCCCC)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C72H114F4O/c1-5-9-11-13-15-17-53-27-37-59(38-28-53)61-41-31-55(32-42-61)35-45-65-63(47-57-23-19-51(7-3)20-24-57)49-67(71(75)69(65)73)77-68-50-64(48-58-25-21-52(8-4)22-26-58)66(70(74)72(68)76)46-36-56-33-43-62(44-34-56)60-39-29-54(30-40-60)18-16-14-12-10-6-2/h49-62H,5-48H2,1-4H3
InChIKeyJHGUKYSQFKAPGU-UHFFFAOYSA-N
MW1071.69 g/mol
LogP23.36
Rot. Bonds28

About 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 154489055) has the molecular formula C72H114F4O and a molecular weight of 1071.69 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID154489055
Molecular FormulaC72H114F4O
Molecular Weight1071.69 g/mol
Exact Mass1070.88
IUPAC Name1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(CCc3c(CC4CCC(CC)CC4)cc(Oc4cc(CC5CCC(CC)CC5)c(CCC5CCC(C6CCC(CCCCCCC)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C72H114F4O/c1-5-9-11-13-15-17-53-27-37-59(38-28-53)61-41-31-55(32-42-61)35-45-65-63(47-57-23-19-51(7-3)20-24-57)49-67(71(75)69(65)73)77-68-50-64(48-58-25-21-52(8-4)22-26-58)66(70(74)72(68)76)46-36-56-33-43-62(44-34-56)60-39-29-54(30-40-60)18-16-14-12-10-6-2/h49-62H,5-48H2,1-4H3
InChIKeyJHGUKYSQFKAPGU-UHFFFAOYSA-N
XLogP23.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.69
LogP ≤ 523.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene with MolForge

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Related Compounds

1-[2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]phenoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]benzene
CID 154489058
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 59592268
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 102586148
1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 102586151
3-[[4-(4-butylcyclohexyl)cyclohexyl]methyl]-5-[[5-[[4-(4-butylcyclohexyl)cyclohexyl]methyl]-6-ethyl-3-pyridinyl]oxy]-2-ethylpyridine;2-ethyl-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methyl]-5-[[6-ethyl-5-[[4-(4-ethylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]pyridine;2-ethyl-5-[[6-ethyl-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]-3-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]pyridine;2-ethyl-5-[[6-ethyl-5-[[4-(4-propylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]-3-[[4-(4-propylcyclohexyl)cyclohexyl]methyl]pyridine
CID 173386402
2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
CID 88609734
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (CID 154489055) is 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is CCCCCCCC1CCC(C2CCC(CCc3c(CC4CCC(CC)CC4)cc(Oc4cc(CC5CCC(CC)CC5)c(CCC5CCC(C6CCC(CCCCCCC)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is JHGUKYSQFKAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H114F4O/c1-5-9-11-13-15-17-53-27-37-59(38-28-53)61-41-31-55(32-42-61)35-45-65-63(47-57-23-19-51(7-3)20-24-57)49-67(71(75)69(65)73)77-68-50-64(48-58-25-21-52(8-4)22-26-58)66(70(74)72(68)76)46-36-56-33-43-62(44-34-56)60-39-29-54(30-40-60)18-16-14-12-10-6-2/h49-62H,5-48H2,1-4H3.
What are the key properties of 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 1071.69 g/mol, XLogP of 23.36, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 154489055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).