[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

C19H19Cl2N3O4 — CID 18158067

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C19H19Cl2N3O4/c1-4-23(10-12(2)3)16(25)11-28-19(27)13-7-5-6-8-15(13)24-18(26)17(21)14(20)9-22-24/h5-9H,2,4,10-11H2,1,3H3
InChIKeyWXQXEKKJWHENAA-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.12
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (PubChem CID 18158067) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
PubChem CID18158067
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C19H19Cl2N3O4/c1-4-23(10-12(2)3)16(25)11-28-19(27)13-7-5-6-8-15(13)24-18(26)17(21)14(20)9-22-24/h5-9H,2,4,10-11H2,1,3H3
InChIKeyWXQXEKKJWHENAA-UHFFFAOYSA-N
XLogP3.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (CID 18158067) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1-n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The InChIKey is WXQXEKKJWHENAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-4-23(10-12(2)3)16(25)11-28-19(27)13-7-5-6-8-15(13)24-18(26)17(21)14(20)9-22-24/h5-9H,2,4,10-11H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate has a molecular weight of 424.28 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is sourced from PubChem (CID 18158067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).