[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate

C17H15ClFNO3 — CID 8536241

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H15ClFNO3/c1-10-5-11(2)7-12(6-10)17(22)23-9-16(21)20-15-4-3-13(19)8-14(15)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyNFQMRARTBRAANA-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.89
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 8536241) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID8536241
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H15ClFNO3/c1-10-5-11(2)7-12(6-10)17(22)23-9-16(21)20-15-4-3-13(19)8-14(15)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyNFQMRARTBRAANA-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

4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 8536241) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is NFQMRARTBRAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-5-11(2)7-12(6-10)17(22)23-9-16(21)20-15-4-3-13(19)8-14(15)18/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-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-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8536241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).