1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene

C31H43FO2 — CID 59265436

IUPAC1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
SMILESCCc1ccc(-c2ccc(C3CCC(OCCCCOC4CCC(C)CC4)CC3)cc2F)cc1
InChIInChI=1S/C31H43FO2/c1-3-24-8-10-26(11-9-24)30-19-14-27(22-31(30)32)25-12-17-29(18-13-25)34-21-5-4-20-33-28-15-6-23(2)7-16-28/h8-11,14,19,22-23,25,28-29H,3-7,12-13,15-18,20-21H2,1-2H3
InChIKeyWUJFVSKYPVVJEP-UHFFFAOYSA-N
MW466.68 g/mol
LogP8.47
Rot. Bonds10

About 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene

1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene (PubChem CID 59265436) has the molecular formula C31H43FO2 and a molecular weight of 466.68 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
PubChem CID59265436
Molecular FormulaC31H43FO2
Molecular Weight466.68 g/mol
Exact Mass466.32
IUPAC Name1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
SMILESCCc1ccc(-c2ccc(C3CCC(OCCCCOC4CCC(C)CC4)CC3)cc2F)cc1
InChIInChI=1S/C31H43FO2/c1-3-24-8-10-26(11-9-24)30-19-14-27(22-31(30)32)25-12-17-29(18-13-25)34-21-5-4-20-33-28-15-6-23(2)7-16-28/h8-11,14,19,22-23,25,28-29H,3-7,12-13,15-18,20-21H2,1-2H3
InChIKeyWUJFVSKYPVVJEP-UHFFFAOYSA-N
XLogP8.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene?
The IUPAC name of 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene (CID 59265436) is 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene.
What is the SMILES notation for 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene?
The canonical SMILES for 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene is CCc1ccc(-c2ccc(C3CCC(OCCCCOC4CCC(C)CC4)CC3)cc2F)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene?
The InChIKey is WUJFVSKYPVVJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FO2/c1-3-24-8-10-26(11-9-24)30-19-14-27(22-31(30)32)25-12-17-29(18-13-25)34-21-5-4-20-33-28-15-6-23(2)7-16-28/h8-11,14,19,22-23,25,28-29H,3-7,12-13,15-18,20-21H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene?
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene has a molecular weight of 466.68 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene is sourced from PubChem (CID 59265436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).