2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione

C23H19F3N2O3 — CID 71624722

IUPAC2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione
SMILESCc1ccc2nc(C(F)(F)F)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(13-20(27-18)23(24,25)26)31-11-5-4-10-28-21(29)15-6-2-3-7-16(15)22(28)30/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyJUOJTAIDVSRCPE-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione

2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione (PubChem CID 71624722) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione
PubChem CID71624722
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione
SMILESCc1ccc2nc(C(F)(F)F)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(13-20(27-18)23(24,25)26)31-11-5-4-10-28-21(29)15-6-2-3-7-16(15)22(28)30/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyJUOJTAIDVSRCPE-UHFFFAOYSA-N
XLogP5.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione (CID 71624722) is 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione is Cc1ccc2nc(C(F)(F)F)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione?
The InChIKey is JUOJTAIDVSRCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(13-20(27-18)23(24,25)26)31-11-5-4-10-28-21(29)15-6-2-3-7-16(15)22(28)30/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione?
2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione has a molecular weight of 428.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 71624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).