2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide

C17H14F2IN3O3 — CID 55871164

IUPAC2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide
SMILESCC(O/N=C/C(=O)Nc1ccc(F)cc1F)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C17H14F2IN3O3/c1-10(17(25)22-13-4-2-3-12(20)8-13)26-21-9-16(24)23-15-6-5-11(18)7-14(15)19/h2-10H,1H3,(H,22,25)(H,23,24)/b21-9+
InChIKeyCTWUMNIARJYGTA-ZVBGSRNCSA-N
MW473.22 g/mol
LogP3.54
Rot. Bonds6

About 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide

2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide (PubChem CID 55871164) has the molecular formula C17H14F2IN3O3 and a molecular weight of 473.22 g/mol. Its IUPAC name is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide.

Molecular Properties

Compound Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide
PubChem CID55871164
Molecular FormulaC17H14F2IN3O3
Molecular Weight473.22 g/mol
Exact Mass473.00
IUPAC Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide
SMILESCC(O/N=C/C(=O)Nc1ccc(F)cc1F)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C17H14F2IN3O3/c1-10(17(25)22-13-4-2-3-12(20)8-13)26-21-9-16(24)23-15-6-5-11(18)7-14(15)19/h2-10H,1H3,(H,22,25)(H,23,24)/b21-9+
InChIKeyCTWUMNIARJYGTA-ZVBGSRNCSA-N
XLogP3.54
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyanophenyl)-2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxypropanamide
CID 60528886
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55870389
1-(2,4-difluorophenyl)-3-(3-iodophenyl)urea
CID 47103689
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55870520
N-(2,4-difluorophenyl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxypropanamide
CID 16960640
(2S)-2-hydroxy-N-(3-iodophenyl)propanamide
CID 130653575
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(4-methylphenyl)acetamide
CID 60528918
(2S)-N-(3-chlorophenyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
CID 7704553
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxyimino]acetamide
CID 71849855
3-[[[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxymethyl]benzamide
CID 76865752
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737879

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide?
The IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide (CID 55871164) is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide.
What is the SMILES notation for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide?
The canonical SMILES for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide is CC(O/N=C/C(=O)Nc1ccc(F)cc1F)C(=O)Nc1cccc(I)c1.
What is the InChIKey of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide?
The InChIKey is CTWUMNIARJYGTA-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H14F2IN3O3/c1-10(17(25)22-13-4-2-3-12(20)8-13)26-21-9-16(24)23-15-6-5-11(18)7-14(15)19/h2-10H,1H3,(H,22,25)(H,23,24)/b21-9+.
What are the key properties of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide?
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide has a molecular weight of 473.22 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide is sourced from PubChem (CID 55871164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).