(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate

C13H12Cl3NO4 — CID 2428404

IUPAC(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NO4/c14-8-1-2-9(15)12(16)11(8)13(19)21-7-10(18)17-3-5-20-6-4-17/h1-2H,3-7H2
InChIKeyVUDWICPHDLYBFX-UHFFFAOYSA-N
MW352.60 g/mol
LogP2.66
Rot. Bonds3

About (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate

(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate (PubChem CID 2428404) has the molecular formula C13H12Cl3NO4 and a molecular weight of 352.60 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate
PubChem CID2428404
Molecular FormulaC13H12Cl3NO4
Molecular Weight352.60 g/mol
Exact Mass350.98
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NO4/c14-8-1-2-9(15)12(16)11(8)13(19)21-7-10(18)17-3-5-20-6-4-17/h1-2H,3-7H2
InChIKeyVUDWICPHDLYBFX-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate (CID 2428404) is (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate is O=C(OCC(=O)N1CCOCC1)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate?
The InChIKey is VUDWICPHDLYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO4/c14-8-1-2-9(15)12(16)11(8)13(19)21-7-10(18)17-3-5-20-6-4-17/h1-2H,3-7H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate has a molecular weight of 352.60 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2428404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).