ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate

C17H15F3IN3O3 — CID 126114474

IUPACethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C17H15F3IN3O3/c1-2-26-16(25)10-27-14-5-3-11(7-13(14)21)8-23-24-15-6-4-12(9-22-15)17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)/b23-8-
InChIKeyVRKVOUISRPIJBX-NYAPKIOYSA-N
MW493.22 g/mol
LogP4.09
Rot. Bonds7

About ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126114474) has the molecular formula C17H15F3IN3O3 and a molecular weight of 493.22 g/mol. Its IUPAC name is ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126114474
Molecular FormulaC17H15F3IN3O3
Molecular Weight493.22 g/mol
Exact Mass493.01
IUPAC Nameethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C17H15F3IN3O3/c1-2-26-16(25)10-27-14-5-3-11(7-13(14)21)8-23-24-15-6-4-12(9-22-15)17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)/b23-8-
InChIKeyVRKVOUISRPIJBX-NYAPKIOYSA-N
XLogP4.09
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112328
2-[2-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126109798
2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 126112142
N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126123482
1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 4689630
ethyl 2-[2-methoxy-4-[(E)-[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 19656010
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 4856004
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126114474) is ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I.
What is the InChIKey of ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VRKVOUISRPIJBX-NYAPKIOYSA-N. The full InChI is InChI=1S/C17H15F3IN3O3/c1-2-26-16(25)10-27-14-5-3-11(7-13(14)21)8-23-24-15-6-4-12(9-22-15)17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)/b23-8-.
What are the key properties of ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 493.22 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126114474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).