ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate

C17H18N2O5 — CID 7664984

IUPACethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O
InChIInChI=1S/C17H18N2O5/c1-3-24-17(22)10-13(20)11-19-16(21)8-7-15(18-19)12-5-4-6-14(9-12)23-2/h4-9H,3,10-11H2,1-2H3
InChIKeyOOKIIYUCZYYDQT-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.44
Rot. Bonds7

About ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate

ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate (PubChem CID 7664984) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
PubChem CID7664984
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O
InChIInChI=1S/C17H18N2O5/c1-3-24-17(22)10-13(20)11-19-16(21)8-7-15(18-19)12-5-4-6-14(9-12)23-2/h4-9H,3,10-11H2,1-2H3
InChIKeyOOKIIYUCZYYDQT-UHFFFAOYSA-N
XLogP1.44
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665039
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051851
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 51044931
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 51052238
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051815
N-(2,3-dihydro-1H-inden-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51044455
N-(2,5-difluorophenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051849
6-(3-methoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52902771
2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7666380
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate (CID 7664984) is ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O.
What is the InChIKey of ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The InChIKey is OOKIIYUCZYYDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-24-17(22)10-13(20)11-19-16(21)8-7-15(18-19)12-5-4-6-14(9-12)23-2/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate?
ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate has a molecular weight of 330.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 7664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).