4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene

C27H30F4O — CID 163574682

IUPAC4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
SMILESFc1ccc(OC(F)(F)c2ccc(C3CCC(/C=C/C4CCCCC4)CC3)cc2)cc1F
InChIInChI=1S/C27H30F4O/c28-25-17-16-24(18-26(25)29)32-27(30,31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-7,12-21H,1-5,8-11H2/b7-6+
InChIKeyGCKRWXMPRAMDMB-VOTSOKGWSA-N
MW446.53 g/mol
LogP8.50
Rot. Bonds6

About 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene

4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene (PubChem CID 163574682) has the molecular formula C27H30F4O and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
PubChem CID163574682
Molecular FormulaC27H30F4O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
SMILESFc1ccc(OC(F)(F)c2ccc(C3CCC(/C=C/C4CCCCC4)CC3)cc2)cc1F
InChIInChI=1S/C27H30F4O/c28-25-17-16-24(18-26(25)29)32-27(30,31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-7,12-21H,1-5,8-11H2/b7-6+
InChIKeyGCKRWXMPRAMDMB-VOTSOKGWSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 143982596
4-[(3,4-difluorophenoxy)-difluoromethyl]benzaldehyde
CID 21057416
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
CID 162547851
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250
1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
CID 89280387
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577221

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene?
The IUPAC name of 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene (CID 163574682) is 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene is Fc1ccc(OC(F)(F)c2ccc(C3CCC(/C=C/C4CCCCC4)CC3)cc2)cc1F.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene?
The InChIKey is GCKRWXMPRAMDMB-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H30F4O/c28-25-17-16-24(18-26(25)29)32-27(30,31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h6-7,12-21H,1-5,8-11H2/b7-6+.
What are the key properties of 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene?
4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene has a molecular weight of 446.53 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene is sourced from PubChem (CID 163574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).