3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide

C20H21F3IN3O5 — CID 11273055

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
SMILESO=C(NOCCO)c1cc(/C=N/CCOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H21F3IN3O5/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-32-8-5-29)9-12(17(22)18(19)23)11-25-3-6-31-7-4-28/h1-2,9-11,26,28-29H,3-8H2,(H,27,30)/b25-11+
InChIKeyZLKVMEREICXHEM-OPEKNORGSA-N
MW567.30 g/mol
LogP2.53
Rot. Bonds12

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide (PubChem CID 11273055) has the molecular formula C20H21F3IN3O5 and a molecular weight of 567.30 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
PubChem CID11273055
Molecular FormulaC20H21F3IN3O5
Molecular Weight567.30 g/mol
Exact Mass567.05
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
SMILESO=C(NOCCO)c1cc(/C=N/CCOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H21F3IN3O5/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-32-8-5-29)9-12(17(22)18(19)23)11-25-3-6-31-7-4-28/h1-2,9-11,26,28-29H,3-8H2,(H,27,30)/b25-11+
InChIKeyZLKVMEREICXHEM-OPEKNORGSA-N
XLogP2.53
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.30
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
CID 72818126
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methylsulfanylethoxyiminomethyl]benzamide
CID 11433043
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[4-(methylamino)-4-oxobutoxy]iminomethyl]benzamide
CID 23132369
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
CID 72774102
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348031
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 85418493
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide
CID 72783529

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide (CID 11273055) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide is O=C(NOCCO)c1cc(/C=N/CCOCCO)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide?
The InChIKey is ZLKVMEREICXHEM-OPEKNORGSA-N. The full InChI is InChI=1S/C20H21F3IN3O5/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-32-8-5-29)9-12(17(22)18(19)23)11-25-3-6-31-7-4-28/h1-2,9-11,26,28-29H,3-8H2,(H,27,30)/b25-11+.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide has a molecular weight of 567.30 g/mol, XLogP of 2.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide is sourced from PubChem (CID 11273055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).