(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

C12H13ClFNO4 — CID 166916199

IUPAC(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3
InChIKeyXKIGECLAPSGIDJ-UHFFFAOYSA-N
MW289.69 g/mol
LogP2.17
Rot. Bonds4

About (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (PubChem CID 166916199) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
PubChem CID166916199
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3
InChIKeyXKIGECLAPSGIDJ-UHFFFAOYSA-N
XLogP2.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (CID 166916199) is (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is CCOC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The InChIKey is XKIGECLAPSGIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-3-18-11(16)6(2)19-12(17)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
(1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate has a molecular weight of 289.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 166916199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).