8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

C25H26F3NO2 — CID 70124322

IUPAC8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCCCCCC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H26F3NO2/c1-2-3-4-5-6-18-15-29-22(21-14-24-23(13-20(18)21)30-16-31-24)12-9-17-7-10-19(11-8-17)25(26,27)28/h7-14,18H,2-6,15-16H2,1H3/b12-9+
InChIKeyGAUARBIJMSSALH-FMIVXFBMSA-N
MW429.48 g/mol
LogP7.00
Rot. Bonds7

About 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 70124322) has the molecular formula C25H26F3NO2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID70124322
Molecular FormulaC25H26F3NO2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCCCCCC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H26F3NO2/c1-2-3-4-5-6-18-15-29-22(21-14-24-23(13-20(18)21)30-16-31-24)12-9-17-7-10-19(11-8-17)25(26,27)28/h7-14,18H,2-6,15-16H2,1H3/b12-9+
InChIKeyGAUARBIJMSSALH-FMIVXFBMSA-N
XLogP7.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 70124322) is 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is CCCCCCC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCO3.
What is the InChIKey of 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is GAUARBIJMSSALH-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H26F3NO2/c1-2-3-4-5-6-18-15-29-22(21-14-24-23(13-20(18)21)30-16-31-24)12-9-17-7-10-19(11-8-17)25(26,27)28/h7-14,18H,2-6,15-16H2,1H3/b12-9+.
What are the key properties of 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 429.48 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 70124322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).