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

C16H18N2O4 — CID 7662608

IUPACethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1nc(-c2ccccc2OC)ccc1=O
InChIInChI=1S/C16H18N2O4/c1-4-22-16(20)11(2)18-15(19)10-9-13(17-18)12-7-5-6-8-14(12)21-3/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyTXDNMVKJWGAFNX-NSHDSACASA-N
MW302.33 g/mol
LogP2.04
Rot. Bonds5

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

ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate (PubChem CID 7662608) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
PubChem CID7662608
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1nc(-c2ccccc2OC)ccc1=O
InChIInChI=1S/C16H18N2O4/c1-4-22-16(20)11(2)18-15(19)10-9-13(17-18)12-7-5-6-8-14(12)21-3/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyTXDNMVKJWGAFNX-NSHDSACASA-N
XLogP2.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
6-(2-methoxyphenyl)-2-[(4-methylphenyl)methyl]pyridazin-3-one
CID 7662773
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 7662633
N-benzyl-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 121050752
2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 121076062
N-(3,5-dimethylphenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662639
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
4-acetyl-6-(2-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446787

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate (CID 7662608) is ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate is CCOC(=O)[C@H](C)n1nc(-c2ccccc2OC)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate?
The InChIKey is TXDNMVKJWGAFNX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-22-16(20)11(2)18-15(19)10-9-13(17-18)12-7-5-6-8-14(12)21-3/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate?
ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate has a molecular weight of 302.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 7662608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).