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

C18H22N2O5 — CID 7666481

IUPACethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2OC)ccc1=O
InChIInChI=1S/C18H22N2O5/c1-5-15(18(22)25-6-2)20-17(21)10-9-14(19-20)13-8-7-12(23-3)11-16(13)24-4/h7-11,15H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyFNRFSTNUZKHCKB-HNNXBMFYSA-N
MW346.38 g/mol
LogP2.44
Rot. Bonds7

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

ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7666481) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7666481
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2OC)ccc1=O
InChIInChI=1S/C18H22N2O5/c1-5-15(18(22)25-6-2)20-17(21)10-9-14(19-20)13-8-7-12(23-3)11-16(13)24-4/h7-11,15H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyFNRFSTNUZKHCKB-HNNXBMFYSA-N
XLogP2.44
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665828
ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7662608
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7672051
(2R)-N-(2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623427
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
6-(2,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7666598
benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
CID 7666486
ethyl 4-[3-(2,4-dimethoxyphenyl)-1-methylpyrazole-5-carbonyl]piperazine-1-carboxylate
CID 42759088

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate (CID 7666481) is ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate is CCOC(=O)[C@H](CC)n1nc(-c2ccc(OC)cc2OC)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is FNRFSTNUZKHCKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-15(18(22)25-6-2)20-17(21)10-9-14(19-20)13-8-7-12(23-3)11-16(13)24-4/h7-11,15H,5-6H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 346.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7666481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).