[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C12H13ClFNO4 — CID 2570162

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyGHSLOOKFFNVJNE-UHFFFAOYSA-N
MW289.69 g/mol
LogP1.40
Rot. Bonds6

About [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2570162) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2570162
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyGHSLOOKFFNVJNE-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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2570162) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is COCCNC(=O)COC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is GHSLOOKFFNVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-chloro-4-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] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2570162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).