2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole

C18H17N3O4 — CID 21495946

IUPAC2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole
SMILESCCC(Oc1ccccc1)n1ccnc1/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17N3O4/c1-2-17(24-14-6-4-3-5-7-14)20-13-12-19-16(20)10-8-15-9-11-18(25-15)21(22)23/h3-13,17H,2H2,1H3/b10-8+
InChIKeyQUZUVXDLACFIDB-CSKARUKUSA-N
MW339.35 g/mol
LogP4.54
Rot. Bonds7

About 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole

2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole (PubChem CID 21495946) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole.

Molecular Properties

Compound Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole
PubChem CID21495946
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole
SMILESCCC(Oc1ccccc1)n1ccnc1/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17N3O4/c1-2-17(24-14-6-4-3-5-7-14)20-13-12-19-16(20)10-8-15-9-11-18(25-15)21(22)23/h3-13,17H,2H2,1H3/b10-8+
InChIKeyQUZUVXDLACFIDB-CSKARUKUSA-N
XLogP4.54
TPSA83.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.54
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 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole?
The IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole (CID 21495946) is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole.
What is the SMILES notation for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole?
The canonical SMILES for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole is CCC(Oc1ccccc1)n1ccnc1/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole?
The InChIKey is QUZUVXDLACFIDB-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-17(24-14-6-4-3-5-7-14)20-13-12-19-16(20)10-8-15-9-11-18(25-15)21(22)23/h3-13,17H,2H2,1H3/b10-8+.
What are the key properties of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole?
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole has a molecular weight of 339.35 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1-(1-phenoxypropyl)imidazole is sourced from PubChem (CID 21495946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).