ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate

C17H20N2O4 — CID 7660049

IUPACethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C17H20N2O4/c1-4-15(17(21)23-5-2)19-16(20)11-10-14(18-19)12-6-8-13(22-3)9-7-12/h6-11,15H,4-5H2,1-3H3/t15-/m0/s1
InChIKeyLYAXXMVQKBETFE-HNNXBMFYSA-N
MW316.36 g/mol
LogP2.43
Rot. Bonds6

About ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate

ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7660049) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7660049
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C17H20N2O4/c1-4-15(17(21)23-5-2)19-16(20)11-10-14(18-19)12-6-8-13(22-3)9-7-12/h6-11,15H,4-5H2,1-3H3/t15-/m0/s1
InChIKeyLYAXXMVQKBETFE-HNNXBMFYSA-N
XLogP2.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7660048
ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666481
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 5064719
ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665828
(2R)-N-(3,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623281
N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
(2R)-N-(2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623427
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate (CID 7660049) is ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate is CCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is LYAXXMVQKBETFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-15(17(21)23-5-2)19-16(20)11-10-14(18-19)12-6-8-13(22-3)9-7-12/h6-11,15H,4-5H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 316.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7660049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).