[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

C12H13ClFNO4 — CID 8620148

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeySLHVMRMXUGHFEA-UHFFFAOYSA-N
MW289.69 g/mol
LogP1.40
Rot. Bonds6

About [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8620148) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8620148
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeySLHVMRMXUGHFEA-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-(2-methoxyethylamino)-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
CID 9318757
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8625292
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8620148) is [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is COCCNC(=O)COC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is SLHVMRMXUGHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 289.69 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).