[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C17H13F2NO4 — CID 2386868

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H13F2NO4/c1-10(21)11-2-5-13(6-3-11)20-16(22)9-24-17(23)14-7-4-12(18)8-15(14)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyIKCGDZJPXYEZRN-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.96
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2386868) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2386868
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H13F2NO4/c1-10(21)11-2-5-13(6-3-11)20-16(22)9-24-17(23)14-7-4-12(18)8-15(14)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyIKCGDZJPXYEZRN-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2386868) is [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate is CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is IKCGDZJPXYEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-10(21)11-2-5-13(6-3-11)20-16(22)9-24-17(23)14-7-4-12(18)8-15(14)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 333.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2386868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).