ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate

C12H10ClFN2O3 — CID 22432239

IUPACethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C12H10ClFN2O3/c1-2-18-12(17)11-16-15-10(19-11)5-7-3-4-8(14)6-9(7)13/h3-4,6H,2,5H2,1H3
InChIKeyFMMXMUOIIRUIEE-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.63
Rot. Bonds4

About ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 22432239) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID22432239
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Nameethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C12H10ClFN2O3/c1-2-18-12(17)11-16-15-10(19-11)5-7-3-4-8(14)6-9(7)13/h3-4,6H,2,5H2,1H3
InChIKeyFMMXMUOIIRUIEE-UHFFFAOYSA-N
XLogP2.63
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (CID 22432239) is ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Cc2ccc(F)cc2Cl)o1.
What is the InChIKey of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is FMMXMUOIIRUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-2-18-12(17)11-16-15-10(19-11)5-7-3-4-8(14)6-9(7)13/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 284.67 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 22432239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).