1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone

C12H12Cl3NO3 — CID 1352705

IUPAC1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C12H12Cl3NO3/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)16-1-3-18-4-2-16/h5-6H,1-4,7H2
InChIKeyRPNGWTAYRPIWDC-UHFFFAOYSA-N
MW324.59 g/mol
LogP2.88
Rot. Bonds3

About 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone

1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 1352705) has the molecular formula C12H12Cl3NO3 and a molecular weight of 324.59 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID1352705
Molecular FormulaC12H12Cl3NO3
Molecular Weight324.59 g/mol
Exact Mass322.99
IUPAC Name1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C12H12Cl3NO3/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)16-1-3-18-4-2-16/h5-6H,1-4,7H2
InChIKeyRPNGWTAYRPIWDC-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone (CID 1352705) is 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is RPNGWTAYRPIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)16-1-3-18-4-2-16/h5-6H,1-4,7H2.
What are the key properties of 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone?
1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 324.59 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 1352705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).