ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate

C15H20N2O6 — CID 88737203

IUPACethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OC(O)CO)cc1)C(C)=O
InChIInChI=1S/C15H20N2O6/c1-4-22-14(21)15(3,10(2)19)17-16-11-5-7-12(8-6-11)23-13(20)9-18/h5-8,13,18,20H,4,9H2,1-3H3/b17-16+
InChIKeyROKDZWIWUVVSFS-WUKNDPDISA-N
MW324.33 g/mol
LogP1.37
Rot. Bonds8

About ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate

ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate (PubChem CID 88737203) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
PubChem CID88737203
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OC(O)CO)cc1)C(C)=O
InChIInChI=1S/C15H20N2O6/c1-4-22-14(21)15(3,10(2)19)17-16-11-5-7-12(8-6-11)23-13(20)9-18/h5-8,13,18,20H,4,9H2,1-3H3/b17-16+
InChIKeyROKDZWIWUVVSFS-WUKNDPDISA-N
XLogP1.37
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
CID 44720662
ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
CID 88734328
ethyl 2-amino-4-(4-methoxyphenoxy)-2-methylpentanoate
CID 64706659
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
CID 54093531
ethyl 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoate
CID 60786372
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
CID 64721123
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
CID 132524640
methyl 2-amino-4-(4-ethoxyphenoxy)-2-methylpentanoate
CID 64708683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate (CID 88737203) is ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(/N=N/c1ccc(OC(O)CO)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The InChIKey is ROKDZWIWUVVSFS-WUKNDPDISA-N. The full InChI is InChI=1S/C15H20N2O6/c1-4-22-14(21)15(3,10(2)19)17-16-11-5-7-12(8-6-11)23-13(20)9-18/h5-8,13,18,20H,4,9H2,1-3H3/b17-16+.
What are the key properties of ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate has a molecular weight of 324.33 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 88737203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).