benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate

C18H13FN2O5 — CID 46201298

IUPACbenzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccc(F)cc2[N+](=O)[O-])nc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H13FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9H,10H2,1H3
InChIKeyCHZZVHKSSXNJGW-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.05
Rot. Bonds5

About benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate

benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 46201298) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID46201298
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Namebenzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccc(F)cc2[N+](=O)[O-])nc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H13FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9H,10H2,1H3
InChIKeyCHZZVHKSSXNJGW-UHFFFAOYSA-N
XLogP4.05
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate (CID 46201298) is benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccc(F)cc2[N+](=O)[O-])nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is CHZZVHKSSXNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5/c1-11-16(18(22)25-10-12-5-3-2-4-6-12)20-17(26-11)14-8-7-13(19)9-15(14)21(23)24/h2-9H,10H2,1H3.
What are the key properties of benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 356.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).