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

C18H22N2O3 — CID 7665828

IUPACethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(C)cc2C)ccc1=O
InChIInChI=1S/C18H22N2O3/c1-5-16(18(22)23-6-2)20-17(21)10-9-15(19-20)14-8-7-12(3)11-13(14)4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyYHEKVMPHVCOJNA-INIZCTEOSA-N
MW314.39 g/mol
LogP3.04
Rot. Bonds5

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

ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7665828) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7665828
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1nc(-c2ccc(C)cc2C)ccc1=O
InChIInChI=1S/C18H22N2O3/c1-5-16(18(22)23-6-2)20-17(21)10-9-15(19-20)14-8-7-12(3)11-13(14)4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyYHEKVMPHVCOJNA-INIZCTEOSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7672051
ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666481
2-(2-aminobutyl)-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82167975
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 46263010
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(3-ethylphenyl)butanamide
CID 25249810
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7662608
4-acetyl-2-butyl-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82447084

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate (CID 7665828) is ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate is CCOC(=O)[C@H](CC)n1nc(-c2ccc(C)cc2C)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is YHEKVMPHVCOJNA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-16(18(22)23-6-2)20-17(21)10-9-15(19-20)14-8-7-12(3)11-13(14)4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 314.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).