ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate

C17H22FN3O4 — CID 57274996

IUPACethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(F)c1
InChIInChI=1S/C17H22FN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+
InChIKeyZDLGSOUFPBUTDQ-FMQUCBEESA-N
MW351.38 g/mol
LogP3.16
Rot. Bonds6

About ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate

ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate (PubChem CID 57274996) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate
PubChem CID57274996
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(F)c1
InChIInChI=1S/C17H22FN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+
InChIKeyZDLGSOUFPBUTDQ-FMQUCBEESA-N
XLogP3.16
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate?
The IUPAC name of ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate (CID 57274996) is ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate?
The canonical SMILES for ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(F)c1.
What is the InChIKey of ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate?
The InChIKey is ZDLGSOUFPBUTDQ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+.
What are the key properties of ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate?
ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate has a molecular weight of 351.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3-fluorophenyl]diazenyl]propanoate is sourced from PubChem (CID 57274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).