3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide

C22H18F3IN4O4 — CID 72774102

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
SMILESO=C(NOCCO)c1cc(C=NOCc2ccncc2)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C22H18F3IN4O4/c23-17-10-15(26)1-2-18(17)29-21-16(22(32)30-33-8-7-31)9-14(19(24)20(21)25)11-28-34-12-13-3-5-27-6-4-13/h1-6,9-11,29,31H,7-8,12H2,(H,30,32)
InChIKeyDCPJOYYRIMEECG-UHFFFAOYSA-N
MW586.31 g/mol
LogP4.05
Rot. Bonds10

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide (PubChem CID 72774102) has the molecular formula C22H18F3IN4O4 and a molecular weight of 586.31 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
PubChem CID72774102
Molecular FormulaC22H18F3IN4O4
Molecular Weight586.31 g/mol
Exact Mass586.03
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
SMILESO=C(NOCCO)c1cc(C=NOCc2ccncc2)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C22H18F3IN4O4/c23-17-10-15(26)1-2-18(17)29-21-16(22(32)30-33-8-7-31)9-14(19(24)20(21)25)11-28-34-12-13-3-5-27-6-4-13/h1-6,9-11,29,31H,7-8,12H2,(H,30,32)
InChIKeyDCPJOYYRIMEECG-UHFFFAOYSA-N
XLogP4.05
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.31
LogP ≤ 54.05
H-Bond Donors ≤ 53
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-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
CID 143019243
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-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide
CID 72783529
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-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
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
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-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
CID 11273055

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide (CID 72774102) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide is O=C(NOCCO)c1cc(C=NOCc2ccncc2)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide?
The InChIKey is DCPJOYYRIMEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3IN4O4/c23-17-10-15(26)1-2-18(17)29-21-16(22(32)30-33-8-7-31)9-14(19(24)20(21)25)11-28-34-12-13-3-5-27-6-4-13/h1-6,9-11,29,31H,7-8,12H2,(H,30,32).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide has a molecular weight of 586.31 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 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-(pyridin-4-ylmethoxyiminomethyl)benzamide is sourced from PubChem (CID 72774102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).