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

C12H11ClFNO3 — CID 66206732

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

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

ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 66206732) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID66206732
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Nameethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFNO3/c1-2-17-12(16)10-11(18-6-15-10)7-3-4-8(13)9(14)5-7/h3-6,10-11H,2H2,1H3
InChIKeyBQWTZGXLYDGGNL-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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Related Compounds

ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 114867041
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 125458772
ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 165438149
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 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
CID 139021689
N,N-diethyl-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 67500961
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 66206732) is ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is BQWTZGXLYDGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-2-17-12(16)10-11(18-6-15-10)7-3-4-8(13)9(14)5-7/h3-6,10-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-(4-chloro-3-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-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66206732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).