ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate

C22H23N3O4 — CID 45106345

IUPACethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)14-15-25-21(27)13-12-19(24-25)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,26)
InChIKeySHBDIPYKXPNEGG-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate

ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate (PubChem CID 45106345) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate
PubChem CID45106345
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)14-15-25-21(27)13-12-19(24-25)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,26)
InChIKeySHBDIPYKXPNEGG-UHFFFAOYSA-N
XLogP3.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate (CID 45106345) is ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2N=C(c3ccccc3)CCC2=O)cc1.
What is the InChIKey of ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate?
The InChIKey is SHBDIPYKXPNEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)14-15-25-21(27)13-12-19(24-25)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 45106345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).