ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C12H11ClFNO3 — CID 114867041

IUPACethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO3/c1-2-17-12(16)10-11(18-6-15-10)8-4-3-7(13)5-9(8)14/h3-6,10-11H,2H2,1H3
InChIKeyRNJDRKSXCFMLEL-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.51
Rot. Bonds3

About ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 114867041) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID114867041
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Nameethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO3/c1-2-17-12(16)10-11(18-6-15-10)8-4-3-7(13)5-9(8)14/h3-6,10-11H,2H2,1H3
InChIKeyRNJDRKSXCFMLEL-UHFFFAOYSA-N
XLogP2.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 114867041) is ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RNJDRKSXCFMLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-2-17-12(16)10-11(18-6-15-10)8-4-3-7(13)5-9(8)14/h3-6,10-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 271.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 114867041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).