[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate

C16H12N2O7 — CID 16961243

IUPAC[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc([N+](=O)[O-])o3)on2)cc1
InChIInChI=1S/C16H12N2O7/c1-22-11-4-2-10(3-5-11)13-8-12(25-17-13)9-23-16(19)14-6-7-15(24-14)18(20)21/h2-8H,9H2,1H3
InChIKeyFTOOYEBZNVKMGL-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.21
Rot. Bonds6

About [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate (PubChem CID 16961243) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
PubChem CID16961243
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc([N+](=O)[O-])o3)on2)cc1
InChIInChI=1S/C16H12N2O7/c1-22-11-4-2-10(3-5-11)13-8-12(25-17-13)9-23-16(19)14-6-7-15(24-14)18(20)21/h2-8H,9H2,1H3
InChIKeyFTOOYEBZNVKMGL-UHFFFAOYSA-N
XLogP3.21
TPSA117.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate (CID 16961243) is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate is COc1ccc(-c2cc(COC(=O)c3ccc([N+](=O)[O-])o3)on2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate?
The InChIKey is FTOOYEBZNVKMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-22-11-4-2-10(3-5-11)13-8-12(25-17-13)9-23-16(19)14-6-7-15(24-14)18(20)21/h2-8H,9H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate?
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate has a molecular weight of 344.28 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 16961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).