1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

C22H27F3O — CID 18657404

IUPAC1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(/C=C/C#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,14-19H,2-4,7,10-13H2,1H3/b8-5+
InChIKeyDGMXEJUTMAPTBR-VMPITWQZSA-N
MW364.45 g/mol
LogP6.88
Rot. Bonds6

About 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (PubChem CID 18657404) has the molecular formula C22H27F3O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
PubChem CID18657404
Molecular FormulaC22H27F3O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(/C=C/C#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,14-19H,2-4,7,10-13H2,1H3/b8-5+
InChIKeyDGMXEJUTMAPTBR-VMPITWQZSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (CID 18657404) is 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is CCCCCC1CCC(/C=C/C#Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The InChIKey is DGMXEJUTMAPTBR-VMPITWQZSA-N. The full InChI is InChI=1S/C22H27F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,14-19H,2-4,7,10-13H2,1H3/b8-5+.
What are the key properties of 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene has a molecular weight of 364.45 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 18657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).