(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate

C18H11Cl3N2O3 — CID 55884026

IUPAC(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl3N2O3/c19-12-8-13(20)18(14(21)9-12)26-17(25)10-23-16(24)7-6-15(22-23)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyTTZPOWKOVAVZMP-UHFFFAOYSA-N
MW409.66 g/mol
LogP4.48
Rot. Bonds4

About (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate

(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate (PubChem CID 55884026) has the molecular formula C18H11Cl3N2O3 and a molecular weight of 409.66 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
PubChem CID55884026
Molecular FormulaC18H11Cl3N2O3
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Name(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl3N2O3/c19-12-8-13(20)18(14(21)9-12)26-17(25)10-23-16(24)7-6-15(22-23)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyTTZPOWKOVAVZMP-UHFFFAOYSA-N
XLogP4.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 7659702
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
4-chloro-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 55877331
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
2-[(3,4-dichlorophenyl)methyl]-6-phenylpyridazin-3-one
CID 8698921
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 3224557
(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615981
benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
CID 7663454

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate (CID 55884026) is (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate is O=C(Cn1nc(-c2ccccc2)ccc1=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate?
The InChIKey is TTZPOWKOVAVZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O3/c19-12-8-13(20)18(14(21)9-12)26-17(25)10-23-16(24)7-6-15(22-23)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate?
(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate has a molecular weight of 409.66 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate is sourced from PubChem (CID 55884026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).