2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide

C23H20F3IN4O3 — CID 126112142

IUPAC2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H20F3IN4O3/c1-2-33-19-11-15(12-29-31-20-9-8-16(13-28-20)23(24,25)26)10-18(27)22(19)34-14-21(32)30-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,28,31)(H,30,32)/b29-12-
InChIKeyKTWQPCLDZHDKTK-ULPWCQAASA-N
MW584.34 g/mol
LogP5.57
Rot. Bonds9

About 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126112142) has the molecular formula C23H20F3IN4O3 and a molecular weight of 584.34 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
PubChem CID126112142
Molecular FormulaC23H20F3IN4O3
Molecular Weight584.34 g/mol
Exact Mass584.05
IUPAC Name2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H20F3IN4O3/c1-2-33-19-11-15(12-29-31-20-9-8-16(13-28-20)23(24,25)26)10-18(27)22(19)34-14-21(32)30-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,28,31)(H,30,32)/b29-12-
InChIKeyKTWQPCLDZHDKTK-ULPWCQAASA-N
XLogP5.57
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 55.57
H-Bond Donors ≤ 52
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

2-[2-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126109798
2-[5-bromo-2-ethoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126101057
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126114474
2-[2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-iodophenoxy]-N-phenylacetamide
CID 126209667
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
2-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 126381158
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (CID 126112142) is 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?
The InChIKey is KTWQPCLDZHDKTK-ULPWCQAASA-N. The full InChI is InChI=1S/C23H20F3IN4O3/c1-2-33-19-11-15(12-29-31-20-9-8-16(13-28-20)23(24,25)26)10-18(27)22(19)34-14-21(32)30-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,28,31)(H,30,32)/b29-12-.
What are the key properties of 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?
2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 584.34 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126112142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).