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

C23H19F3N2O3 — CID 71624612

IUPAC2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(29)13-20(23(24,25)26)27(18)10-4-5-11-28-21(30)15-6-2-3-7-16(15)22(28)31/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyDTDHJJXVPFPBCK-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.41
Rot. Bonds5

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

2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 71624612) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
PubChem CID71624612
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(29)13-20(23(24,25)26)27(18)10-4-5-11-28-21(30)15-6-2-3-7-16(15)22(28)31/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyDTDHJJXVPFPBCK-UHFFFAOYSA-N
XLogP4.41
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.41
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-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione (CID 71624612) is 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione is Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is DTDHJJXVPFPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-14-8-9-18-17(12-14)19(29)13-20(23(24,25)26)27(18)10-4-5-11-28-21(30)15-6-2-3-7-16(15)22(28)31/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 428.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 71624612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).