propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate

C13H15ClFNO3 — CID 54407290

IUPACpropyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate
SMILESCCCOC(=O)CC(=NOC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-6-19-13(17)8-12(16-18-2)10-5-4-9(15)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyILAPCIZTKPMOIL-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.17
Rot. Bonds6

About propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate

propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate (PubChem CID 54407290) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate.

Molecular Properties

Compound Namepropyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate
PubChem CID54407290
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namepropyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate
SMILESCCCOC(=O)CC(=NOC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-6-19-13(17)8-12(16-18-2)10-5-4-9(15)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyILAPCIZTKPMOIL-UHFFFAOYSA-N
XLogP3.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate?
The IUPAC name of propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate (CID 54407290) is propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate.
What is the SMILES notation for propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate?
The canonical SMILES for propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate is CCCOC(=O)CC(=NOC)c1ccc(F)cc1Cl.
What is the InChIKey of propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate?
The InChIKey is ILAPCIZTKPMOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-6-19-13(17)8-12(16-18-2)10-5-4-9(15)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate?
propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate has a molecular weight of 287.72 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate is sourced from PubChem (CID 54407290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).