(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C19H14BrClN2O4 — CID 32616046

IUPAC(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H14BrClN2O4/c20-13-6-8-17(15(21)12-13)27-19(25)16-7-9-18(24)23(22-16)10-11-26-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyBRWQILMSVIIHKI-UHFFFAOYSA-N
MW449.69 g/mol
LogP3.96
Rot. Bonds6

About (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 32616046) has the molecular formula C19H14BrClN2O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID32616046
Molecular FormulaC19H14BrClN2O4
Molecular Weight449.69 g/mol
Exact Mass447.98
IUPAC Name(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H14BrClN2O4/c20-13-6-8-17(15(21)12-13)27-19(25)16-7-9-18(24)23(22-16)10-11-26-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyBRWQILMSVIIHKI-UHFFFAOYSA-N
XLogP3.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 53.96
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

(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615981
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
(7-methoxynaphthalen-2-yl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32616229
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046
N-(2,5-dichlorophenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 32615969
(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46552248
N-(2-methoxyethyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 35811130
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
2-pyrazol-1-ylethyl 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 47069511
1-(2-methoxyethyl)-6-oxo-N-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 32934057
N-tert-butyl-N-methyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 167941403
N-(3-nitrophenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 26719395

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 32616046) is (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is O=C(Oc1ccc(Br)cc1Cl)c1ccc(=O)n(CCOc2ccccc2)n1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is BRWQILMSVIIHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O4/c20-13-6-8-17(15(21)12-13)27-19(25)16-7-9-18(24)23(22-16)10-11-26-14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 449.69 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 32616046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).