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

C17H16FNO4 — CID 7985943

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)c1
InChIInChI=1S/C17H16FNO4/c1-11-6-7-15(14(18)8-11)19-16(20)10-23-17(21)12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyUXTNQESXXDGBND-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.94
Rot. Bonds5

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7985943) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID7985943
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)c1
InChIInChI=1S/C17H16FNO4/c1-11-6-7-15(14(18)8-11)19-16(20)10-23-17(21)12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyUXTNQESXXDGBND-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-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882572
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 126212933

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate (CID 7985943) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is UXTNQESXXDGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-11-6-7-15(14(18)8-11)19-16(20)10-23-17(21)12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-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-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 7985943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).