[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

C18H16N2O8 — CID 9125316

IUPAC[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2cc(-c3ccco3)on2)cc1OC
InChIInChI=1S/C18H16N2O8/c1-3-25-16-9-13(20(22)23)12(8-15(16)24-2)18(21)27-10-11-7-17(28-19-11)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3
InChIKeyVEAIEOYFDZGAPE-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.61
Rot. Bonds8

About [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9125316) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9125316
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2cc(-c3ccco3)on2)cc1OC
InChIInChI=1S/C18H16N2O8/c1-3-25-16-9-13(20(22)23)12(8-15(16)24-2)18(21)27-10-11-7-17(28-19-11)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3
InChIKeyVEAIEOYFDZGAPE-UHFFFAOYSA-N
XLogP3.61
TPSA127.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16564672
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40765016
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9125316) is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCc2cc(-c3ccco3)on2)cc1OC.
What is the InChIKey of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is VEAIEOYFDZGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-3-25-16-9-13(20(22)23)12(8-15(16)24-2)18(21)27-10-11-7-17(28-19-11)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3.
What are the key properties of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 388.33 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9125316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).