[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

C16H12Cl2FNO3 — CID 7862809

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C16H12Cl2FNO3/c1-9-2-5-14(13(19)6-9)20-15(21)8-23-16(22)11-4-3-10(17)7-12(11)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNKKYFQMUWFYEJV-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.24
Rot. Bonds4

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 7862809) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID7862809
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C16H12Cl2FNO3/c1-9-2-5-14(13(19)6-9)20-15(21)8-23-16(22)11-4-3-10(17)7-12(11)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNKKYFQMUWFYEJV-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863056
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (CID 7862809) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is NKKYFQMUWFYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c1-9-2-5-14(13(19)6-9)20-15(21)8-23-16(22)11-4-3-10(17)7-12(11)18/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 356.18 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7862809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).