1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene

C25H27F3O — CID 21464592

IUPAC1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC=CCCCCC1=CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H27F3O/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(18-16-23)29-25(26,27)28/h2,7,11-18,20H,1,3-6,8-10H2
InChIKeyPOBKDKKGDLVOFY-UHFFFAOYSA-N
MW400.48 g/mol
LogP8.19
Rot. Bonds8

About 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene

1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 21464592) has the molecular formula C25H27F3O and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID21464592
Molecular FormulaC25H27F3O
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC=CCCCCC1=CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H27F3O/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(18-16-23)29-25(26,27)28/h2,7,11-18,20H,1,3-6,8-10H2
InChIKeyPOBKDKKGDLVOFY-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene (CID 21464592) is 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene is C=CCCCCC1=CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is POBKDKKGDLVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-17-24(18-16-23)29-25(26,27)28/h2,7,11-18,20H,1,3-6,8-10H2.
What are the key properties of 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene?
1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 400.48 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 21464592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).