2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone

C18H15N3O4 — CID 118723944

IUPAC2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESO=C(Cn1ccnc1)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4/c22-18(11-20-9-8-19-13-20)15-4-6-17(7-5-15)25-12-14-2-1-3-16(10-14)21(23)24/h1-10,13H,11-12H2
InChIKeyQZNDMLVGBBEGFT-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.25
Rot. Bonds7

About 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone

2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 118723944) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID118723944
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESO=C(Cn1ccnc1)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4/c22-18(11-20-9-8-19-13-20)15-4-6-17(7-5-15)25-12-14-2-1-3-16(10-14)21(23)24/h1-10,13H,11-12H2
InChIKeyQZNDMLVGBBEGFT-UHFFFAOYSA-N
XLogP3.25
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.25
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-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone (CID 118723944) is 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone is O=C(Cn1ccnc1)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is QZNDMLVGBBEGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-18(11-20-9-8-19-13-20)15-4-6-17(7-5-15)25-12-14-2-1-3-16(10-14)21(23)24/h1-10,13H,11-12H2.
What are the key properties of 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 337.34 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 118723944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).