ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate

C16H16N2O4 — CID 22452257

IUPACethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
SMILESC=Cn1nc(-c2ccc(OC)cc2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C16H16N2O4/c1-4-18-15(19)13(16(20)22-5-2)10-14(17-18)11-6-8-12(21-3)9-7-11/h4,6-10H,1,5H2,2-3H3
InChIKeyYBUNMKLAIOYTTH-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate

ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 22452257) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
PubChem CID22452257
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
SMILESC=Cn1nc(-c2ccc(OC)cc2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C16H16N2O4/c1-4-18-15(19)13(16(20)22-5-2)10-14(17-18)11-6-8-12(21-3)9-7-11/h4,6-10H,1,5H2,2-3H3
InChIKeyYBUNMKLAIOYTTH-UHFFFAOYSA-N
XLogP2.20
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
methyl 2-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 15453538
ethyl 6-(4-ethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 100785448
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7660048
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457
ethyl 1-(2-cyanoethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2346899
ethyl 6-(4-methoxyphenyl)pyridazine-4-carboxylate
CID 121205212
6-(4-methoxyphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444310
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate (CID 22452257) is ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate is C=Cn1nc(-c2ccc(OC)cc2)cc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is YBUNMKLAIOYTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-4-18-15(19)13(16(20)22-5-2)10-14(17-18)11-6-8-12(21-3)9-7-11/h4,6-10H,1,5H2,2-3H3.
What are the key properties of ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 22452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).