5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole

C23H17N3O — CID 23591977

IUPAC5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole
SMILES[C-]#[N+]c1ccc(Oc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H17N3O/c1-24-21-11-13-22(14-12-21)27-23-15-25-17-26(23)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15,17H,16H2
InChIKeyCQMNEKDNKYJFCI-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.94
Rot. Bonds5

About 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole

5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole (PubChem CID 23591977) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole.

Molecular Properties

Compound Name5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole
PubChem CID23591977
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole
SMILES[C-]#[N+]c1ccc(Oc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H17N3O/c1-24-21-11-13-22(14-12-21)27-23-15-25-17-26(23)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15,17H,16H2
InChIKeyCQMNEKDNKYJFCI-UHFFFAOYSA-N
XLogP5.94
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
5-[3-methyl-4-(3-methylphenyl)phenoxy]-1-[(4-methylphenyl)methyl]imidazole
CID 54490047
ethane;1-(5-phenoxyimidazol-1-yl)propan-2-one
CID 90901914
4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one
CID 54144910
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664666
1-benzyl-5-isocyanobenzimidazole
CID 140845939
4-[hydroxy-[3-[(4-phenoxyphenyl)methyl]imidazol-4-yl]methyl]benzonitrile
CID 142627977
(3-benzylimidazol-4-yl) prop-2-enoate
CID 174275892
4-(1-benzylimidazol-2-yl)oxypyridine
CID 172803165
[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
3-benzylpurine
CID 57324678
3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 101438306

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole?
The IUPAC name of 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole (CID 23591977) is 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole.
What is the SMILES notation for 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole?
The canonical SMILES for 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole is [C-]#[N+]c1ccc(Oc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole?
The InChIKey is CQMNEKDNKYJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-24-21-11-13-22(14-12-21)27-23-15-25-17-26(23)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15,17H,16H2.
What are the key properties of 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole?
5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole has a molecular weight of 351.41 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanophenoxy)-1-[(4-phenylphenyl)methyl]imidazole is sourced from PubChem (CID 23591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).