2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole

C20H14ClN3O3 — CID 1476974

IUPAC2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1
InChIInChI=1S/C20H14ClN3O3/c21-16-8-6-15(7-9-16)20-22-18-11-10-17(24(25)26)12-19(18)23(20)27-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYOIVLKBZTXOSAW-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.89
Rot. Bonds5

About 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole

2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole (PubChem CID 1476974) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole
PubChem CID1476974
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1
InChIInChI=1S/C20H14ClN3O3/c21-16-8-6-15(7-9-16)20-22-18-11-10-17(24(25)26)12-19(18)23(20)27-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYOIVLKBZTXOSAW-UHFFFAOYSA-N
XLogP4.89
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Clonitazene
CID 62528
2-(4-Chlorophenyl)-5-nitrobenzimidazole
CID 376353
2-(4-chlorophenyl)-1-[(4-methylbenzyl)oxy]-6-nitro-1H-1,3-benzimidazole
CID 1477003
ethyl 2-{[2-(4-chlorophenyl)-6-nitro-1H-1,3-benzimidazol-1-yl]oxy}propanoate
CID 2764985
1-[(4-chlorobenzyl)oxy]-2-(4-chlorophenyl)-1H-1,3-benzimidazole
CID 3465911
1-[(4-chlorobenzyl)oxy]-2-phenyl-1H-1,3-benzimidazole
CID 4441753
1-[(4-chlorobenzyl)oxy]-6-nitro-2-phenyl-1H-1,3-benzimidazole
CID 1477039
ethyl 2-{[2-(3-chlorophenyl)-6-nitro-1H-1,3-benzimidazol-1-yl]oxy}acetate
CID 2766813
1-(benzyloxy)-2-(4-chlorophenyl)-1H-1,3-benzimidazole
CID 3746303
2-[(E)-2-(4-Chloro-phenyl)-vinyl]-5-nitro-1H-benzoimidazole
CID 5767878
2-(4-Chlorophenyl)-1-(4-nitrophenyl)benzimidazole
CID 156018469
6-Nitro-2-phenyl-1-propoxybenzimidazole
CID 9971843

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole?
The IUPAC name of 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole (CID 1476974) is 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole?
The canonical SMILES for 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole?
The InChIKey is YOIVLKBZTXOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-16-8-6-15(7-9-16)20-22-18-11-10-17(24(25)26)12-19(18)23(20)27-13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole?
2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole has a molecular weight of 379.80 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-nitro-1-phenylmethoxybenzimidazole is sourced from PubChem (CID 1476974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).