5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene

C27H38F4O — CID 139629380

IUPAC5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h4,7,17-22,27H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyIAUGGLGFAIZCCB-QPJJXVBHSA-N
MW454.59 g/mol
LogP9.17
Rot. Bonds10

About 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene

5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene (PubChem CID 139629380) has the molecular formula C27H38F4O and a molecular weight of 454.59 g/mol. Its IUPAC name is 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
PubChem CID139629380
Molecular FormulaC27H38F4O
Molecular Weight454.59 g/mol
Exact Mass454.29
IUPAC Name5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h4,7,17-22,27H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyIAUGGLGFAIZCCB-QPJJXVBHSA-N
XLogP9.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene with MolForge

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Related Compounds

5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 54386201
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The IUPAC name of 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene (CID 139629380) is 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene is CCCCC1CCC(/C=C/CCC2CCC(c3cc(F)c(OC(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The InChIKey is IAUGGLGFAIZCCB-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H38F4O/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)32-27(30)31/h4,7,17-22,27H,2-3,5-6,8-16H2,1H3/b7-4+.
What are the key properties of 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene has a molecular weight of 454.59 g/mol, XLogP of 9.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene is sourced from PubChem (CID 139629380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).