ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H9Cl3N2O3 — CID 165438149

IUPACethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3
InChIKeyWROSHCCHCFBACB-UHFFFAOYSA-N
MW323.56 g/mol
LogP3.07
Rot. Bonds3

About ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 165438149) has the molecular formula C11H9Cl3N2O3 and a molecular weight of 323.56 g/mol. Its IUPAC name is ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID165438149
Molecular FormulaC11H9Cl3N2O3
Molecular Weight323.56 g/mol
Exact Mass321.97
IUPAC Nameethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3
InChIKeyWROSHCCHCFBACB-UHFFFAOYSA-N
XLogP3.07
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 125458772
ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206732
ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 114867041
ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 124603781
ethyl 5-(5-ethylfuran-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204903
ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204897
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl 5-tert-butyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501178
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 165438149) is ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1c1c(Cl)cc(Cl)nc1Cl.
What is the InChIKey of ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is WROSHCCHCFBACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3.
What are the key properties of ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 323.56 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 165438149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).