3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

C19H16F3NO2 — CID 147726642

IUPAC3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-3-14-11-13-6-4-5-12(2)17(13)18(24)23(14)15-7-9-16(10-8-15)25-19(20,21)22/h4-11H,3H2,1-2H3
InChIKeyGXPSLQQZCUBHHI-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.76
Rot. Bonds3

About 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (PubChem CID 147726642) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
PubChem CID147726642
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-3-14-11-13-6-4-5-12(2)17(13)18(24)23(14)15-7-9-16(10-8-15)25-19(20,21)22/h4-11H,3H2,1-2H3
InChIKeyGXPSLQQZCUBHHI-UHFFFAOYSA-N
XLogP4.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (CID 147726642) is 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is CCc1cc2cccc(C)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The InChIKey is GXPSLQQZCUBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-3-14-11-13-6-4-5-12(2)17(13)18(24)23(14)15-7-9-16(10-8-15)25-19(20,21)22/h4-11H,3H2,1-2H3.
What are the key properties of 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one has a molecular weight of 347.34 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 147726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).