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

C23H19F3N2O4 — CID 71624613

IUPAC2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19F3N2O4/c1-32-14-8-9-18-17(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
InChIKeyCFJFUNVITAJGKV-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.11
Rot. Bonds6

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

2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 71624613) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
PubChem CID71624613
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19F3N2O4/c1-32-14-8-9-18-17(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
InChIKeyCFJFUNVITAJGKV-UHFFFAOYSA-N
XLogP4.11
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione (CID 71624613) is 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione is COc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is CFJFUNVITAJGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-32-14-8-9-18-17(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-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 444.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methoxy-4-oxo-2-(trifluoromethyl)quinolin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 71624613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).