[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate

C18H17F2NO5 — CID 46619956

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)c(OC)c1
InChIInChI=1S/C18H17F2NO5/c1-10(17(22)21-16-13(19)5-4-6-14(16)20)26-18(23)12-8-7-11(24-2)9-15(12)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyUUNKFDSYAYYLIH-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.17
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (PubChem CID 46619956) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
PubChem CID46619956
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)c(OC)c1
InChIInChI=1S/C18H17F2NO5/c1-10(17(22)21-16-13(19)5-4-6-14(16)20)26-18(23)12-8-7-11(24-2)9-15(12)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyUUNKFDSYAYYLIH-UHFFFAOYSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 40882857
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385326
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975876
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2503946
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55417919
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619952
(2S)-N-(2,6-difluorophenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 8949411
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014213
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (CID 46619956) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)c(OC)c1.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The InChIKey is UUNKFDSYAYYLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c1-10(17(22)21-16-13(19)5-4-6-14(16)20)26-18(23)12-8-7-11(24-2)9-15(12)25-3/h4-10H,1-3H3,(H,21,22).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate has a molecular weight of 365.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 46619956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).