1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene

C58H90F4O — CID 57036678

IUPAC1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCCCCCCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C58H90F4O/c1-3-5-7-9-11-13-15-17-21-43-27-31-45(32-28-43)47-35-39-49(40-36-47)57(51-23-19-25-53(59)55(51)61)63-58(52-24-20-26-54(60)56(52)62)50-41-37-48(38-42-50)46-33-29-44(30-34-46)22-18-16-14-12-10-8-6-4-2/h19-20,23-26,43-50,57-58H,3-18,21-22,27-42H2,1-2H3
InChIKeyIQWPVTLAZYYRHG-UHFFFAOYSA-N
MW879.35 g/mol
LogP19.33
Rot. Bonds26

About 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene

1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene (PubChem CID 57036678) has the molecular formula C58H90F4O and a molecular weight of 879.35 g/mol. Its IUPAC name is 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
PubChem CID57036678
Molecular FormulaC58H90F4O
Molecular Weight879.35 g/mol
Exact Mass878.69
IUPAC Name1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCCCCCCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C58H90F4O/c1-3-5-7-9-11-13-15-17-21-43-27-31-45(32-28-43)47-35-39-49(40-36-47)57(51-23-19-25-53(59)55(51)61)63-58(52-24-20-26-54(60)56(52)62)50-41-37-48(38-42-50)46-33-29-44(30-34-46)22-18-16-14-12-10-8-6-4-2/h19-20,23-26,43-50,57-58H,3-18,21-22,27-42H2,1-2H3
InChIKeyIQWPVTLAZYYRHG-UHFFFAOYSA-N
XLogP19.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.35
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene with MolForge

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Related Compounds

1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
CID 57022347
(4-butylcyclohexyl)-(2,3-difluorophenyl)methanamine
CID 115861911
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
CID 19030255
(4-butylcyclohexyl)-(2-fluorophenyl)methanamine
CID 115827979
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene (CID 57036678) is 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene is CCCCCCCCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCCCCCCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The InChIKey is IQWPVTLAZYYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90F4O/c1-3-5-7-9-11-13-15-17-21-43-27-31-45(32-28-43)47-35-39-49(40-36-47)57(51-23-19-25-53(59)55(51)61)63-58(52-24-20-26-54(60)56(52)62)50-41-37-48(38-42-50)46-33-29-44(30-34-46)22-18-16-14-12-10-8-6-4-2/h19-20,23-26,43-50,57-58H,3-18,21-22,27-42H2,1-2H3.
What are the key properties of 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene has a molecular weight of 879.35 g/mol, XLogP of 19.33, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 57036678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).