[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate

C17H15ClFNO3 — CID 2563629

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1C
InChIInChI=1S/C17H15ClFNO3/c1-10-3-4-12(7-11(10)2)17(22)23-9-16(21)20-15-6-5-13(18)8-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKNHSQUADSIIETF-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.89
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2563629) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2563629
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1C
InChIInChI=1S/C17H15ClFNO3/c1-10-3-4-12(7-11(10)2)17(22)23-9-16(21)20-15-6-5-13(18)8-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKNHSQUADSIIETF-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

Analyze [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate with MolForge

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588489
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate (CID 2563629) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1C.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is KNHSQUADSIIETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-3-4-12(7-11(10)2)17(22)23-9-16(21)20-15-6-5-13(18)8-14(15)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-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-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2563629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).