[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C17H16FNO4 — CID 7887503

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H16FNO4/c1-11-4-3-5-12(8-11)19-16(20)10-23-17(21)14-7-6-13(22-2)9-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAYSYSPPUVASTFX-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.94
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7887503) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7887503
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H16FNO4/c1-11-4-3-5-12(8-11)19-16(20)10-23-17(21)14-7-6-13(22-2)9-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAYSYSPPUVASTFX-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
[2-(4-ethylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887494
[2-(3-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 7887503) is [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)c(F)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is AYSYSPPUVASTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-11-4-3-5-12(8-11)19-16(20)10-23-17(21)14-7-6-13(22-2)9-15(14)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 317.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7887503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).