benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate

C17H11FN2O5 — CID 46201431

IUPACbenzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C17H11FN2O5/c18-14-8-12(20(22)23)6-7-13(14)16-19-15(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyOTFARDMDOXLJLQ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.75
Rot. Bonds5

About benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate

benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 46201431) has the molecular formula C17H11FN2O5 and a molecular weight of 342.28 g/mol. Its IUPAC name is benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
PubChem CID46201431
Molecular FormulaC17H11FN2O5
Molecular Weight342.28 g/mol
Exact Mass342.07
IUPAC Namebenzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C17H11FN2O5/c18-14-8-12(20(22)23)6-7-13(14)16-19-15(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyOTFARDMDOXLJLQ-UHFFFAOYSA-N
XLogP3.75
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.75
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

5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
benzyl 2-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46201740
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate
CID 46201474
benzyl 2-[4-(2-methoxyphenyl)phenyl]-1,3-oxazole-4-carboxylate
CID 46210451
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate (CID 46201431) is benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1coc(-c2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is OTFARDMDOXLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O5/c18-14-8-12(20(22)23)6-7-13(14)16-19-15(10-24-16)17(21)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).