methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate

C21H21F3N2O6 — CID 166677751

IUPACmethyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
SMILESCOC(=O)c1cc(CN(OC)C(=O)COC(C)=O)c(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C21H21F3N2O6/c1-11-5-6-16(15(22)7-11)25-20-14(21(29)30-3)8-13(18(23)19(20)24)9-26(31-4)17(28)10-32-12(2)27/h5-8,25H,9-10H2,1-4H3
InChIKeyCKXWVLXVRCMLLA-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.40
Rot. Bonds8

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

methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate (PubChem CID 166677751) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
PubChem CID166677751
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Namemethyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
SMILESCOC(=O)c1cc(CN(OC)C(=O)COC(C)=O)c(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C21H21F3N2O6/c1-11-5-6-16(15(22)7-11)25-20-14(21(29)30-3)8-13(18(23)19(20)24)9-26(31-4)17(28)10-32-12(2)27/h5-8,25H,9-10H2,1-4H3
InChIKeyCKXWVLXVRCMLLA-UHFFFAOYSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
CID 156808726
tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate
CID 166677475
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
CID 59348009
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
CID 123285838
acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
CID 143173037
5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 87260064
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The IUPAC name of methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate (CID 166677751) is methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate.
What is the SMILES notation for methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The canonical SMILES for methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate is COC(=O)c1cc(CN(OC)C(=O)COC(C)=O)c(F)c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The InChIKey is CKXWVLXVRCMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c1-11-5-6-16(15(22)7-11)25-20-14(21(29)30-3)8-13(18(23)19(20)24)9-26(31-4)17(28)10-32-12(2)27/h5-8,25H,9-10H2,1-4H3.
What are the key properties of methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate has a molecular weight of 454.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate is sourced from PubChem (CID 166677751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).