[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone

C18H17FN2O3 — CID 5044042

IUPAC[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
SMILESCC1C(c2ccc(F)cc2)=[N+]([O-])C(C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3
InChIKeyFYCWPWVYFWSEQI-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.82
Rot. Bonds3

About [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone

[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone (PubChem CID 5044042) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
PubChem CID5044042
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
SMILESCC1C(c2ccc(F)cc2)=[N+]([O-])C(C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3
InChIKeyFYCWPWVYFWSEQI-UHFFFAOYSA-N
XLogP2.82
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The IUPAC name of [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone (CID 5044042) is [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The canonical SMILES for [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone is CC1C(c2ccc(F)cc2)=[N+]([O-])C(C)(C(=O)c2ccccc2)N1O.
What is the InChIKey of [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The InChIKey is FYCWPWVYFWSEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3.
What are the key properties of [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone has a molecular weight of 328.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone is sourced from PubChem (CID 5044042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).