(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C19H13Cl3N2O4 — CID 32615981

IUPAC(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H13Cl3N2O4/c20-12-10-14(21)18(15(22)11-12)28-19(26)16-6-7-17(25)24(23-16)8-9-27-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyDBFLTZHVWWHWFF-UHFFFAOYSA-N
MW439.68 g/mol
LogP4.50
Rot. Bonds6

About (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 32615981) has the molecular formula C19H13Cl3N2O4 and a molecular weight of 439.68 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID32615981
Molecular FormulaC19H13Cl3N2O4
Molecular Weight439.68 g/mol
Exact Mass437.99
IUPAC Name(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H13Cl3N2O4/c20-12-10-14(21)18(15(22)11-12)28-19(26)16-6-7-17(25)24(23-16)8-9-27-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyDBFLTZHVWWHWFF-UHFFFAOYSA-N
XLogP4.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32616046
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
N-(2,5-dichlorophenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 32615969
(7-methoxynaphthalen-2-yl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32616229
(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46552248
2-pyrazol-1-ylethyl 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 47069511
N-[1-(3-chlorophenyl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 24505534
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate
CID 86975448
N-(2-methoxyethyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 35811130
N-tert-butyl-N-methyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 167941403
6-oxo-1-(2-phenoxyethyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyridazine-3-carboxamide
CID 27428687

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 32615981) is (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1.
What is the InChIKey of (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is DBFLTZHVWWHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O4/c20-12-10-14(21)18(15(22)11-12)28-19(26)16-6-7-17(25)24(23-16)8-9-27-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2.
What are the key properties of (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 439.68 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 32615981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).