[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C17H12Cl2FNO4 — CID 8650177

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2FNO4/c1-9(22)21-11-4-2-10(3-5-11)16(23)8-25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyNNGZREFNXIGGJS-UHFFFAOYSA-N
MW384.19 g/mol
LogP4.13
Rot. Bonds5

About [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8650177) has the molecular formula C17H12Cl2FNO4 and a molecular weight of 384.19 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8650177
Molecular FormulaC17H12Cl2FNO4
Molecular Weight384.19 g/mol
Exact Mass383.01
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2FNO4/c1-9(22)21-11-4-2-10(3-5-11)16(23)8-25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyNNGZREFNXIGGJS-UHFFFAOYSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7754563
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125757
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8650177) is [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is NNGZREFNXIGGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO4/c1-9(22)21-11-4-2-10(3-5-11)16(23)8-25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 384.19 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8650177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).