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

C24H26FNO2 — CID 91590643

IUPAC5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCCCCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H26FNO2/c1-2-3-4-5-6-18-15-26-22(12-9-17-7-10-19(25)11-8-17)21-14-24-23(13-20(18)21)27-16-28-24/h7-14,18H,2-6,15-16H2,1H3
InChIKeyDCHJCIRPDFOQHK-UHFFFAOYSA-N
MW379.48 g/mol
LogP6.12
Rot. Bonds7

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

5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 91590643) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID91590643
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCCCCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H26FNO2/c1-2-3-4-5-6-18-15-26-22(12-9-17-7-10-19(25)11-8-17)21-14-24-23(13-20(18)21)27-16-28-24/h7-14,18H,2-6,15-16H2,1H3
InChIKeyDCHJCIRPDFOQHK-UHFFFAOYSA-N
XLogP6.12
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 56.12
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 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 91590643) is 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is CCCCCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is DCHJCIRPDFOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-2-3-4-5-6-18-15-26-22(12-9-17-7-10-19(25)11-8-17)21-14-24-23(13-20(18)21)27-16-28-24/h7-14,18H,2-6,15-16H2,1H3.
What are the key properties of 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 379.48 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 91590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).