1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene

C25H25F3O — CID 18657401

IUPAC1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCc1ccc(C2CCC(/C=C/C#Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H25F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,7-8,11-14,17-18,20,23H,2,9-10,15-16H2,1H3/b5-3+
InChIKeyZAKLVNUTLOHFSD-HWKANZROSA-N
MW398.47 g/mol
LogP7.03
Rot. Bonds4

About 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene

1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene (PubChem CID 18657401) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
PubChem CID18657401
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCc1ccc(C2CCC(/C=C/C#Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H25F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,7-8,11-14,17-18,20,23H,2,9-10,15-16H2,1H3/b5-3+
InChIKeyZAKLVNUTLOHFSD-HWKANZROSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
CID 122502038
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene?
The IUPAC name of 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene (CID 18657401) is 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene?
The canonical SMILES for 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene is CCc1ccc(C2CCC(/C=C/C#Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene?
The InChIKey is ZAKLVNUTLOHFSD-HWKANZROSA-N. The full InChI is InChI=1S/C25H25F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,7-8,11-14,17-18,20,23H,2,9-10,15-16H2,1H3/b5-3+.
What are the key properties of 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene?
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene has a molecular weight of 398.47 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene is sourced from PubChem (CID 18657401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).