(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone

C20H22N2O4 — CID 4899300

IUPAC(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone
SMILESCCC1C(c2ccccc2)=[N+]([O-])C(C)(C(=O)c2ccc(OC)cc2)N1O
InChIInChI=1S/C20H22N2O4/c1-4-17-18(14-8-6-5-7-9-14)22(25)20(2,21(17)24)19(23)15-10-12-16(26-3)13-11-15/h5-13,17,24H,4H2,1-3H3
InChIKeyRXOQXWFSOPJIBM-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds5

About (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone

(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone (PubChem CID 4899300) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone
PubChem CID4899300
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone
SMILESCCC1C(c2ccccc2)=[N+]([O-])C(C)(C(=O)c2ccc(OC)cc2)N1O
InChIInChI=1S/C20H22N2O4/c1-4-17-18(14-8-6-5-7-9-14)22(25)20(2,21(17)24)19(23)15-10-12-16(26-3)13-11-15/h5-13,17,24H,4H2,1-3H3
InChIKeyRXOQXWFSOPJIBM-UHFFFAOYSA-N
XLogP3.08
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone (CID 4899300) is (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone is CCC1C(c2ccccc2)=[N+]([O-])C(C)(C(=O)c2ccc(OC)cc2)N1O.
What is the InChIKey of (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone?
The InChIKey is RXOQXWFSOPJIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-17-18(14-8-6-5-7-9-14)22(25)20(2,21(17)24)19(23)15-10-12-16(26-3)13-11-15/h5-13,17,24H,4H2,1-3H3.
What are the key properties of (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone?
(4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-hydroxy-2-methyl-1-oxido-5-phenyl-4H-imidazol-1-ium-2-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4899300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).