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

C22H21F3IN3O6 — CID 3425498

IUPACethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3IN3O6/c1-3-34-20(32)12-35-21-16(26)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(23,24)25/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyKKBHIAPCSMHXQL-UHFFFAOYSA-N
MW607.32 g/mol
LogP3.74
Rot. Bonds10

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

ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3425498) has the molecular formula C22H21F3IN3O6 and a molecular weight of 607.32 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3425498
Molecular FormulaC22H21F3IN3O6
Molecular Weight607.32 g/mol
Exact Mass607.04
IUPAC Nameethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F3IN3O6/c1-3-34-20(32)12-35-21-16(26)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(23,24)25/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyKKBHIAPCSMHXQL-UHFFFAOYSA-N
XLogP3.74
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.32
LogP ≤ 53.74
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126175276
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126160341
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126169776
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3425498) is ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is KKBHIAPCSMHXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3IN3O6/c1-3-34-20(32)12-35-21-16(26)7-13(8-17(21)33-2)11-27-29-19(31)10-18(30)28-15-6-4-5-14(9-15)22(23,24)25/h4-9,11H,3,10,12H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 607.32 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3425498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).