methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

C15H20N2O5 — CID 17343916

IUPACmethyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C15H20N2O5/c1-10-5-4-6-12(11(10)2)22-9-14(19)17-16-13(18)7-8-15(20)21-3/h4-6H,7-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXYXGBMMJTHNTNN-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.78
Rot. Bonds6

About methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (PubChem CID 17343916) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
PubChem CID17343916
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C15H20N2O5/c1-10-5-4-6-12(11(10)2)22-9-14(19)17-16-13(18)7-8-15(20)21-3/h4-6H,7-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXYXGBMMJTHNTNN-UHFFFAOYSA-N
XLogP0.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17344028
N'-[2-(2,3-dimethylphenoxy)acetyl]hexanehydrazide
CID 17343961
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
2-(2,3-dimethylphenoxy)-N-methoxyacetamide
CID 60717689
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
2-(1-adamantyl)-N'-[2-(2,3-dimethylphenoxy)acetyl]acetohydrazide
CID 8801829
3-chloro-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108572559
2-(2,3-dimethylphenoxy)-N-naphthalen-1-ylacetamide
CID 720683
2-(2,3-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 720608
(E)-N'-[2-(2,3-dimethylphenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 17343908
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (CID 17343916) is methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is COC(=O)CCC(=O)NNC(=O)COc1cccc(C)c1C.
What is the InChIKey of methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is XYXGBMMJTHNTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10-5-4-6-12(11(10)2)22-9-14(19)17-16-13(18)7-8-15(20)21-3/h4-6H,7-9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 308.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 17343916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).