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

C46H66F4O — CID 140976214

IUPAC5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C46H66F4O/c1-3-31-9-13-33(14-10-31)35-17-21-37(22-18-35)39-27-43(47)41(44(48)28-39)7-5-25-51-26-6-8-42-45(49)29-40(30-46(42)50)38-23-19-36(20-24-38)34-15-11-32(4-2)12-16-34/h27-38H,3-26H2,1-2H3
InChIKeyNTNRXFQBBDZFNB-UHFFFAOYSA-N
MW711.02 g/mol
LogP13.81
Rot. Bonds14

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

5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene (PubChem CID 140976214) has the molecular formula C46H66F4O and a molecular weight of 711.02 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
PubChem CID140976214
Molecular FormulaC46H66F4O
Molecular Weight711.02 g/mol
Exact Mass710.50
IUPAC Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C46H66F4O/c1-3-31-9-13-33(14-10-31)35-17-21-37(22-18-35)39-27-43(47)41(44(48)28-39)7-5-25-51-26-6-8-42-45(49)29-40(30-46(42)50)38-23-19-36(20-24-38)34-15-11-32(4-2)12-16-34/h27-38H,3-26H2,1-2H3
InChIKeyNTNRXFQBBDZFNB-UHFFFAOYSA-N
XLogP13.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.02
LogP ≤ 513.81
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-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene with MolForge

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Related Compounds

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-[(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-[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-(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-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
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
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene (CID 140976214) is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene is CCC1CCC(C2CCC(c3cc(F)c(CCCOCCCc4c(F)cc(C5CCC(C6CCC(CC)CC6)CC5)cc4F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene?
The InChIKey is NTNRXFQBBDZFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66F4O/c1-3-31-9-13-33(14-10-31)35-17-21-37(22-18-35)39-27-43(47)41(44(48)28-39)7-5-25-51-26-6-8-42-45(49)29-40(30-46(42)50)38-23-19-36(20-24-38)34-15-11-32(4-2)12-16-34/h27-38H,3-26H2,1-2H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene?
5-[4-(4-ethylcyclohexyl)cyclohexyl]-2-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene has a molecular weight of 711.02 g/mol, XLogP of 13.81, 14 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-[3-[3-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene is sourced from PubChem (CID 140976214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).