3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride

C22H19Cl3N3O2P — CID 91154496

IUPAC3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride
SMILESCc1cc(-c2[nH]c(=O)n(Cc3ccccc3)c2-c2ccccc2)ccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C22H19N3O.Cl3OP/c1-16-14-19(12-13-23-16)20-21(18-10-6-3-7-11-18)25(22(26)24-20)15-17-8-4-2-5-9-17;1-5(2,3)4/h2-14H,15H2,1H3,(H,24,26);
InChIKeyQTIJZNWHZJNYQO-UHFFFAOYSA-N
MW494.75 g/mol
LogP7.07
Rot. Bonds4

About 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride

3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride (PubChem CID 91154496) has the molecular formula C22H19Cl3N3O2P and a molecular weight of 494.75 g/mol. Its IUPAC name is 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride.

Molecular Properties

Compound Name3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride
PubChem CID91154496
Molecular FormulaC22H19Cl3N3O2P
Molecular Weight494.75 g/mol
Exact Mass493.03
IUPAC Name3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride
SMILESCc1cc(-c2[nH]c(=O)n(Cc3ccccc3)c2-c2ccccc2)ccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C22H19N3O.Cl3OP/c1-16-14-19(12-13-23-16)20-21(18-10-6-3-7-11-18)25(22(26)24-20)15-17-8-4-2-5-9-17;1-5(2,3)4/h2-14H,15H2,1H3,(H,24,26);
InChIKeyQTIJZNWHZJNYQO-UHFFFAOYSA-N
XLogP7.07
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-oxo-4,5-diphenyl-1H-imidazol-3-yl)methyl]benzonitrile
CID 54442529
5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one
CID 76806536
iodomethane;2-methyl-4-phenylpyridine
CID 143719183
5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-yl-1H-imidazol-2-one
CID 11326260
4-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methylpyridine
CID 143533843
6-benzyl-2-methyl-4,5-diphenylthieno[2,3-c]pyridin-7-one
CID 139045708
1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
3-benzyl-6-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 143665036
1-benzyl-5-methyl-2-phenylimidazole
CID 10467205
1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole
CID 11187749
2-[2-(2-methyl-4-pyridinyl)benzimidazol-1-yl]acetic acid
CID 106753326
3-fluoro-2-(2-methyl-4-pyridinyl)quinazolin-4-one
CID 151433841

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride?
The IUPAC name of 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride (CID 91154496) is 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride.
What is the SMILES notation for 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride?
The canonical SMILES for 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride is Cc1cc(-c2[nH]c(=O)n(Cc3ccccc3)c2-c2ccccc2)ccn1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride?
The InChIKey is QTIJZNWHZJNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.Cl3OP/c1-16-14-19(12-13-23-16)20-21(18-10-6-3-7-11-18)25(22(26)24-20)15-17-8-4-2-5-9-17;1-5(2,3)4/h2-14H,15H2,1H3,(H,24,26);.
What are the key properties of 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride?
3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride has a molecular weight of 494.75 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-methyl-4-pyridinyl)-4-phenyl-1H-imidazol-2-one;phosphoryl trichloride is sourced from PubChem (CID 91154496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).