[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C17H15ClFNO3 — CID 8534707

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C17H15ClFNO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyJKAMQOISJSHHFM-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.89
Rot. Bonds4

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 8534707) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID8534707
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C17H15ClFNO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyJKAMQOISJSHHFM-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870700
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803682
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 8534707) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is JKAMQOISJSHHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 335.76 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 8534707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).