ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate

C14H18N2O4 — CID 44720662

IUPACethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C14H18N2O4/c1-5-20-13(18)14(3,10(2)17)16-15-11-6-8-12(19-4)9-7-11/h6-9H,5H2,1-4H3/b16-15+
InChIKeyYBLXPWHSKUSOGF-FOCLMDBBSA-N
MW278.31 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate

ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate (PubChem CID 44720662) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
PubChem CID44720662
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C14H18N2O4/c1-5-20-13(18)14(3,10(2)17)16-15-11-6-8-12(19-4)9-7-11/h6-9H,5H2,1-4H3/b16-15+
InChIKeyYBLXPWHSKUSOGF-FOCLMDBBSA-N
XLogP2.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
CID 88734328
ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
CID 88737203
ethyl 2-amino-4-(4-methoxyphenoxy)-2-methylpentanoate
CID 64706659
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
CID 102471778
2-hydroperoxypropan-2-yl-(4-methoxyphenyl)diazene
CID 23583552
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate (CID 44720662) is ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(/N=N/c1ccc(OC)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate?
The InChIKey is YBLXPWHSKUSOGF-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-5-20-13(18)14(3,10(2)17)16-15-11-6-8-12(19-4)9-7-11/h6-9H,5H2,1-4H3/b16-15+.
What are the key properties of ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate?
ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate has a molecular weight of 278.31 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 44720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).