methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate

C18H16F3IN2O5 — CID 156808726

IUPACmethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(OC)C(=O)CO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H16F3IN2O5/c1-28-18(27)11-5-9(7-24(29-2)14(26)8-25)15(20)16(21)17(11)23-13-4-3-10(22)6-12(13)19/h3-6,23,25H,7-8H2,1-2H3
InChIKeyRJNVMJYIQORVAO-UHFFFAOYSA-N
MW524.23 g/mol
LogP3.12
Rot. Bonds7

About methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate

methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate (PubChem CID 156808726) has the molecular formula C18H16F3IN2O5 and a molecular weight of 524.23 g/mol. Its IUPAC name is methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
PubChem CID156808726
Molecular FormulaC18H16F3IN2O5
Molecular Weight524.23 g/mol
Exact Mass524.01
IUPAC Namemethyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(OC)C(=O)CO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H16F3IN2O5/c1-28-18(27)11-5-9(7-24(29-2)14(26)8-25)15(20)16(21)17(11)23-13-4-3-10(22)6-12(13)19/h3-6,23,25H,7-8H2,1-2H3
InChIKeyRJNVMJYIQORVAO-UHFFFAOYSA-N
XLogP3.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.23
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 166677751
5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 87260064
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
CID 59348009
(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate
CID 141148932
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 87260239
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
CID 156808803
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide
CID 11606734

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate?
The IUPAC name of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate (CID 156808726) is methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate.
What is the SMILES notation for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate?
The canonical SMILES for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate is COC(=O)c1cc(CN(OC)C(=O)CO)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate?
The InChIKey is RJNVMJYIQORVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O5/c1-28-18(27)11-5-9(7-24(29-2)14(26)8-25)15(20)16(21)17(11)23-13-4-3-10(22)6-12(13)19/h3-6,23,25H,7-8H2,1-2H3.
What are the key properties of methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate?
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate has a molecular weight of 524.23 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate is sourced from PubChem (CID 156808726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).