ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate

C18H15FN2O5 — CID 46930692

IUPACethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc([N+](=O)[O-])c(F)c2)COC(c2ccccc2)=N1
InChIInChI=1S/C18H15FN2O5/c1-2-25-17(22)18(13-8-9-15(21(23)24)14(19)10-13)11-26-16(20-18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyRQZAXKNTTMQCPU-UHFFFAOYSA-N
MW358.33 g/mol
LogP2.97
Rot. Bonds5

About ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate

ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 46930692) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID46930692
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc([N+](=O)[O-])c(F)c2)COC(c2ccccc2)=N1
InChIInChI=1S/C18H15FN2O5/c1-2-25-17(22)18(13-8-9-15(21(23)24)14(19)10-13)11-26-16(20-18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyRQZAXKNTTMQCPU-UHFFFAOYSA-N
XLogP2.97
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-benzyl 2-(4-fluoro-3-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201213
benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201212
benzyl (4S)-2-(3-fluoro-4-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201214
benzyl (4S)-2-(2-fluoro-4-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201246
benzyl (4S,5S)-2-(4-fluoro-2-nitro-phenyl)-5-methyl-4,5-dihydrooxazole-4-carboxylate
CID 46889288
methyl (4S)-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46889290
(4E)-2-(4-Fluorophenyl)-4-[(4-nitrophenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 806048
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 817815
4-[(4-Fluorophenyl)methylene]-2-(4-nitrophenyl)-1,3-oxazolin-5-one
CID 2243748
(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6519334
(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664748
benzyl (4S)-2-(4-fluoro-2-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 46930692) is ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is CCOC(=O)C1(c2ccc([N+](=O)[O-])c(F)c2)COC(c2ccccc2)=N1.
What is the InChIKey of ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is RQZAXKNTTMQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-2-25-17(22)18(13-8-9-15(21(23)24)14(19)10-13)11-26-16(20-18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 358.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46930692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).