ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate

C15H11Cl2FN2O4 — CID 58134482

IUPACethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1C=O
InChIInChI=1S/C15H11Cl2FN2O4/c1-2-23-12(22)7-24-15-9(6-21)13(17)19-14(20-15)8-3-4-10(16)11(18)5-8/h3-6H,2,7H2,1H3
InChIKeyIYFWCUKCOCUTEB-UHFFFAOYSA-N
MW373.17 g/mol
LogP3.34
Rot. Bonds6

About ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate

ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate (PubChem CID 58134482) has the molecular formula C15H11Cl2FN2O4 and a molecular weight of 373.17 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
PubChem CID58134482
Molecular FormulaC15H11Cl2FN2O4
Molecular Weight373.17 g/mol
Exact Mass372.01
IUPAC Nameethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1C=O
InChIInChI=1S/C15H11Cl2FN2O4/c1-2-23-12(22)7-24-15-9(6-21)13(17)19-14(20-15)8-3-4-10(16)11(18)5-8/h3-6H,2,7H2,1H3
InChIKeyIYFWCUKCOCUTEB-UHFFFAOYSA-N
XLogP3.34
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
CID 58134319
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
CID 139559199
4,6-dichloro-2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 63613658
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
CID 58134499
ethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)oxyacetate
CID 134521692
ethyl 2-(5-chloro-4-fluoro-2-formylphenyl)acetate
CID 171005424
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609
ethyl 2-(2-phenylquinazolin-4-yl)oxyacetate
CID 741296
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
CID 59384662
2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-ethylbutanoic acid
CID 58134463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate (CID 58134482) is ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1C=O.
What is the InChIKey of ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate?
The InChIKey is IYFWCUKCOCUTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O4/c1-2-23-12(22)7-24-15-9(6-21)13(17)19-14(20-15)8-3-4-10(16)11(18)5-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate?
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate has a molecular weight of 373.17 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 58134482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).