ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

C22H21N3O5 — CID 7660081

IUPACethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(OC)cc3)ccc2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-3-30-22(28)16-4-8-17(9-5-16)23-20(26)14-25-21(27)13-12-19(24-25)15-6-10-18(29-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyYCQDPKONYLHXIY-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.73
Rot. Bonds7

About ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 7660081) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
PubChem CID7660081
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(OC)cc3)ccc2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-3-30-22(28)16-4-8-17(9-5-16)23-20(26)14-25-21(27)13-12-19(24-25)15-6-10-18(29-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyYCQDPKONYLHXIY-UHFFFAOYSA-N
XLogP2.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzamide
CID 51049093
ethyl 4-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376352
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 121050334
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 121050323
N-(4-methoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370402
ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7671956
methyl 4-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 7664191
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 51048661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (CID 7660081) is ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(OC)cc3)ccc2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The InChIKey is YCQDPKONYLHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-30-22(28)16-4-8-17(9-5-16)23-20(26)14-25-21(27)13-12-19(24-25)15-6-10-18(29-2)11-7-15/h4-13H,3,14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7660081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).