2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene

C50H76F2O — CID 140976227

IUPAC2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(c3ccc(CCOCCc4ccc(C5CCC(CCC6CCC(CCC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C50H76F2O/c1-3-5-37-7-11-39(12-8-37)15-17-41-19-23-43(24-20-41)47-29-27-45(49(51)35-47)31-33-53-34-32-46-28-30-48(36-50(46)52)44-25-21-42(22-26-44)18-16-40-13-9-38(6-4-2)10-14-40/h27-30,35-44H,3-26,31-34H2,1-2H3
InChIKeyQAKAQBUBOWRLHH-UHFFFAOYSA-N
MW731.15 g/mol
LogP15.09
Rot. Bonds18

About 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene

2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 140976227) has the molecular formula C50H76F2O and a molecular weight of 731.15 g/mol. Its IUPAC name is 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID140976227
Molecular FormulaC50H76F2O
Molecular Weight731.15 g/mol
Exact Mass730.59
IUPAC Name2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(c3ccc(CCOCCc4ccc(C5CCC(CCC6CCC(CCC)CC6)CC5)cc4F)c(F)c3)CC2)CC1
InChIInChI=1S/C50H76F2O/c1-3-5-37-7-11-39(12-8-37)15-17-41-19-23-43(24-20-41)47-29-27-45(49(51)35-47)31-33-53-34-32-46-28-30-48(36-50(46)52)44-25-21-42(22-26-44)18-16-40-13-9-38(6-4-2)10-14-40/h27-30,35-44H,3-26,31-34H2,1-2H3
InChIKeyQAKAQBUBOWRLHH-UHFFFAOYSA-N
XLogP15.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.15
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene with MolForge

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Related Compounds

1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-(3-fluoro-4-propylphenyl)-6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837027
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440
2-fluoro-1-iodo-4-(4-propylcyclohexyl)benzene
CID 18681375
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
2,4-difluoro-1-[[4-(4-propylcyclohexyl)phenoxy]methyl]benzene
CID 67807199
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976186
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene (CID 140976227) is 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene is CCCC1CCC(CCC2CCC(c3ccc(CCOCCc4ccc(C5CCC(CCC6CCC(CCC)CC6)CC5)cc4F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is QAKAQBUBOWRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76F2O/c1-3-5-37-7-11-39(12-8-37)15-17-41-19-23-43(24-20-41)47-29-27-45(49(51)35-47)31-33-53-34-32-46-28-30-48(36-50(46)52)44-25-21-42(22-26-44)18-16-40-13-9-38(6-4-2)10-14-40/h27-30,35-44H,3-26,31-34H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene?
2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 731.15 g/mol, XLogP of 15.09, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 140976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).