(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

C21H20F5NO4 — CID 91747601

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO4/c1-10-6-5-7-11(2)20(10)27(14(28)9-30-4)12(3)21(29)31-8-13-15(22)17(24)19(26)18(25)16(13)23/h5-7,12H,8-9H2,1-4H3
InChIKeyVHXOTQFOLFXRTR-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.11
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 91747601) has the molecular formula C21H20F5NO4 and a molecular weight of 445.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
PubChem CID91747601
Molecular FormulaC21H20F5NO4
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO4/c1-10-6-5-7-11(2)20(10)27(14(28)9-30-4)12(3)21(29)31-8-13-15(22)17(24)19(26)18(25)16(13)23/h5-7,12H,8-9H2,1-4H3
InChIKeyVHXOTQFOLFXRTR-UHFFFAOYSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
CID 117065479
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240
methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 13209079
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67072850
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 87993525
methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
CID 54075497

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 91747601) is (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is VHXOTQFOLFXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO4/c1-10-6-5-7-11(2)20(10)27(14(28)9-30-4)12(3)21(29)31-8-13-15(22)17(24)19(26)18(25)16(13)23/h5-7,12H,8-9H2,1-4H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 445.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 91747601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).