4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one

C17H8BrCl2F3N2O2 — CID 46887136

IUPAC4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one
SMILESO=c1c(Br)c(OCc2ccc(F)c(F)c2F)cnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H8BrCl2F3N2O2/c18-13-12(27-7-8-4-5-11(21)15(23)14(8)22)6-24-25(17(13)26)16-9(19)2-1-3-10(16)20/h1-6H,7H2
InChIKeyNSQLVYPLKLORLD-UHFFFAOYSA-N
MW480.07 g/mol
LogP5.30
Rot. Bonds4

About 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one

4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one (PubChem CID 46887136) has the molecular formula C17H8BrCl2F3N2O2 and a molecular weight of 480.07 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one
PubChem CID46887136
Molecular FormulaC17H8BrCl2F3N2O2
Molecular Weight480.07 g/mol
Exact Mass477.91
IUPAC Name4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one
SMILESO=c1c(Br)c(OCc2ccc(F)c(F)c2F)cnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H8BrCl2F3N2O2/c18-13-12(27-7-8-4-5-11(21)15(23)14(8)22)6-24-25(17(13)26)16-9(19)2-1-3-10(16)20/h1-6H,7H2
InChIKeyNSQLVYPLKLORLD-UHFFFAOYSA-N
XLogP5.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.07
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one 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 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one (CID 46887136) is 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one is O=c1c(Br)c(OCc2ccc(F)c(F)c2F)cnn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one?
The InChIKey is NSQLVYPLKLORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrCl2F3N2O2/c18-13-12(27-7-8-4-5-11(21)15(23)14(8)22)6-24-25(17(13)26)16-9(19)2-1-3-10(16)20/h1-6H,7H2.
What are the key properties of 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one?
4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one has a molecular weight of 480.07 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dichlorophenyl)-5-[(2,3,4-trifluorophenyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 46887136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).