ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

C22H21BrF3N3O6 — CID 3298373

IUPACethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21BrF3N3O6/c1-3-34-20(32)12-35-21-16(23)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(24,25)26/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMAVGUXRZODZIPF-UHFFFAOYSA-N
MW560.32 g/mol
LogP3.90
Rot. Bonds10

About ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3298373) has the molecular formula C22H21BrF3N3O6 and a molecular weight of 560.32 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3298373
Molecular FormulaC22H21BrF3N3O6
Molecular Weight560.32 g/mol
Exact Mass559.06
IUPAC Nameethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21BrF3N3O6/c1-3-34-20(32)12-35-21-16(23)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(24,25)26/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMAVGUXRZODZIPF-UHFFFAOYSA-N
XLogP3.90
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6068130
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3298373) is ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is MAVGUXRZODZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O6/c1-3-34-20(32)12-35-21-16(23)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(24,25)26/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 560.32 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3298373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).