methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate

C13H13F3N2O4 — CID 90876747

IUPACmethyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate
SMILESCOCC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C13H13F3N2O4/c1-21-7-10(19)11(12(20)22-2)18-17-9-5-3-4-8(6-9)13(14,15)16/h3-6,11H,7H2,1-2H3/b18-17+
InChIKeyZFQHZGNTVNGKBY-ISLYRVAYSA-N
MW318.25 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate

methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate (PubChem CID 90876747) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate
PubChem CID90876747
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate
SMILESCOCC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C13H13F3N2O4/c1-21-7-10(19)11(12(20)22-2)18-17-9-5-3-4-8(6-9)13(14,15)16/h3-6,11H,7H2,1-2H3/b18-17+
InChIKeyZFQHZGNTVNGKBY-ISLYRVAYSA-N
XLogP2.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.55
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

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]iminobutanoate
CID 91287681
methyl 4-propan-2-yloxy-3-[3-(trifluoromethyl)phenyl]iminobutanoate
CID 91107349
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
2-methyl-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 58663964
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate?
The IUPAC name of methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate (CID 90876747) is methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate.
What is the SMILES notation for methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate?
The canonical SMILES for methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate is COCC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate?
The InChIKey is ZFQHZGNTVNGKBY-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-21-7-10(19)11(12(20)22-2)18-17-9-5-3-4-8(6-9)13(14,15)16/h3-6,11H,7H2,1-2H3/b18-17+.
What are the key properties of methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate?
methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate has a molecular weight of 318.25 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]diazenyl]butanoate is sourced from PubChem (CID 90876747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).