[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

C17H15ClFNO3 — CID 8619845

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C17H15ClFNO3/c1-10-3-5-13(7-11(10)2)20-16(21)9-23-17(22)14-8-12(18)4-6-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyORWKKUPGTIJLED-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.89
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8619845) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8619845
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C17H15ClFNO3/c1-10-3-5-13(7-11(10)2)20-16(21)9-23-17(22)14-8-12(18)4-6-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyORWKKUPGTIJLED-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-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
2-(2-acetyl-4-chlorophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 7167750
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-fluorobenzoate
CID 8620088
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8619845) is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2F)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is ORWKKUPGTIJLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-3-5-13(7-11(10)2)20-16(21)9-23-17(22)14-8-12(18)4-6-15(14)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate 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-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8619845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).