6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline

C21H18F3NO2 — CID 70111228

IUPAC6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCN1C=Cc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3
InChIInChI=1S/C21H18F3NO2/c1-2-25-10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24/h3-12,18H,2,13H2,1H3
InChIKeySLNHDESRYWLCIS-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.49
Rot. Bonds3

About 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline

6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 70111228) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID70111228
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCN1C=Cc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3
InChIInChI=1S/C21H18F3NO2/c1-2-25-10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24/h3-12,18H,2,13H2,1H3
InChIKeySLNHDESRYWLCIS-UHFFFAOYSA-N
XLogP5.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 70111228) is 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline is CCN1C=Cc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3.
What is the InChIKey of 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is SLNHDESRYWLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-2-25-10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24/h3-12,18H,2,13H2,1H3.
What are the key properties of 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline?
6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 373.37 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 70111228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).