4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

C28H39F2NO2 — CID 139901684

IUPAC4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESC/C=C/COCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-3-15-32-16-14-22-10-12-25(13-11-22)33-20-23-7-4-21(5-8-23)6-9-24-17-27(29)26(19-31)28(30)18-24/h2-3,17-18,21-23,25H,4-16,20H2,1H3/b3-2+
InChIKeyTXQQEIOXYCOVPG-NSCUHMNNSA-N
MW459.62 g/mol
LogP7.13
Rot. Bonds11

About 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139901684) has the molecular formula C28H39F2NO2 and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID139901684
Molecular FormulaC28H39F2NO2
Molecular Weight459.62 g/mol
Exact Mass459.29
IUPAC Name4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESC/C=C/COCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-3-15-32-16-14-22-10-12-25(13-11-22)33-20-23-7-4-21(5-8-23)6-9-24-17-27(29)26(19-31)28(30)18-24/h2-3,17-18,21-23,25H,4-16,20H2,1H3/b3-2+
InChIKeyTXQQEIOXYCOVPG-NSCUHMNNSA-N
XLogP7.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901622
4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901522
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901585
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139865096
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (CID 139901684) is 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is C/C=C/COCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is TXQQEIOXYCOVPG-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H39F2NO2/c1-2-3-15-32-16-14-22-10-12-25(13-11-22)33-20-23-7-4-21(5-8-23)6-9-24-17-27(29)26(19-31)28(30)18-24/h2-3,17-18,21-23,25H,4-16,20H2,1H3/b3-2+.
What are the key properties of 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 459.62 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).