2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid

C21H17F3N2O4 — CID 57413660

IUPAC2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)c2ncccc12
InChIInChI=1S/C21H17F3N2O4/c1-13(26-30-11-14-4-6-15(7-5-14)21(22,23)24)16-8-9-18(29-12-19(27)28)20-17(16)3-2-10-25-20/h2-10H,11-12H2,1H3,(H,27,28)/b26-13+
InChIKeyOVBZOCRRUWJSDJ-LGJNPRDNSA-N
MW418.37 g/mol
LogP4.66
Rot. Bonds7

About 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid

2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid (PubChem CID 57413660) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
PubChem CID57413660
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)c2ncccc12
InChIInChI=1S/C21H17F3N2O4/c1-13(26-30-11-14-4-6-15(7-5-14)21(22,23)24)16-8-9-18(29-12-19(27)28)20-17(16)3-2-10-25-20/h2-10H,11-12H2,1H3,(H,27,28)/b26-13+
InChIKeyOVBZOCRRUWJSDJ-LGJNPRDNSA-N
XLogP4.66
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The IUPAC name of 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid (CID 57413660) is 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)c2ncccc12.
What is the InChIKey of 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The InChIKey is OVBZOCRRUWJSDJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-13(26-30-11-14-4-6-15(7-5-14)21(22,23)24)16-8-9-18(29-12-19(27)28)20-17(16)3-2-10-25-20/h2-10H,11-12H2,1H3,(H,27,28)/b26-13+.
What are the key properties of 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid has a molecular weight of 418.37 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid is sourced from PubChem (CID 57413660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).