1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone

C12H11Cl3O3 — CID 104693441

IUPAC1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)C1CCOC1
InChIInChI=1S/C12H11Cl3O3/c13-8-3-10(15)12(4-9(8)14)18-6-11(16)7-1-2-17-5-7/h3-4,7H,1-2,5-6H2
InChIKeyDOASWDJUSIMCEK-UHFFFAOYSA-N
MW309.58 g/mol
LogP3.63
Rot. Bonds4

About 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone

1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 104693441) has the molecular formula C12H11Cl3O3 and a molecular weight of 309.58 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID104693441
Molecular FormulaC12H11Cl3O3
Molecular Weight309.58 g/mol
Exact Mass307.98
IUPAC Name1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)C1CCOC1
InChIInChI=1S/C12H11Cl3O3/c13-8-3-10(15)12(4-9(8)14)18-6-11(16)7-1-2-17-5-7/h3-4,7H,1-2,5-6H2
InChIKeyDOASWDJUSIMCEK-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 53.63
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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Related Compounds

2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
2-(5-chloro-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104752130
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
1-(oxolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 104693489
1-(oxolan-3-yl)-2-quinolin-5-yloxyethanone
CID 103045216
2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 107659488
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693460
2-(2,6-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 63563601
[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 1019497
3-methoxy-5-[2-oxo-2-(oxolan-3-yl)ethoxy]benzamide
CID 103568039
2-(2,3-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 107307902
2-(2-chloro-4-methylphenoxy)-1-cyclopentylethanone
CID 104752067

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone (CID 104693441) is 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is DOASWDJUSIMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O3/c13-8-3-10(15)12(4-9(8)14)18-6-11(16)7-1-2-17-5-7/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 309.58 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 104693441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).