(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine

C17H12FN3O4 — CID 42954871

IUPAC(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C17H12FN3O4/c18-14-5-2-4-13(8-14)17-20-15(10-24-17)11-25-19-9-12-3-1-6-16(7-12)21(22)23/h1-10H,11H2/b19-9+
InChIKeyBQRSUSFXJFLOHP-DJKKODMXSA-N
MW341.30 g/mol
LogP3.94
Rot. Bonds6

About (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine

(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine (PubChem CID 42954871) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine
PubChem CID42954871
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC Name(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C17H12FN3O4/c18-14-5-2-4-13(8-14)17-20-15(10-24-17)11-25-19-9-12-3-1-6-16(7-12)21(22)23/h1-10H,11H2/b19-9+
InChIKeyBQRSUSFXJFLOHP-DJKKODMXSA-N
XLogP3.94
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine (CID 42954871) is (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/OCc2coc(-c3cccc(F)c3)n2)c1.
What is the InChIKey of (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine?
The InChIKey is BQRSUSFXJFLOHP-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-14-5-2-4-13(8-14)17-20-15(10-24-17)11-25-19-9-12-3-1-6-16(7-12)21(22)23/h1-10H,11H2/b19-9+.
What are the key properties of (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine?
(E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine has a molecular weight of 341.30 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 42954871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).