2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole

C21H16ClN3O3 — CID 1477003

IUPAC2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole
SMILESCc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C21H16ClN3O3/c1-14-2-4-15(5-3-14)13-28-24-20-12-18(25(26)27)10-11-19(20)23-21(24)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3
InChIKeyBCBYVCHAFOHBKM-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.20
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole

2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole (PubChem CID 1477003) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole
PubChem CID1477003
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole
SMILESCc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C21H16ClN3O3/c1-14-2-4-15(5-3-14)13-28-24-20-12-18(25(26)27)10-11-19(20)23-21(24)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3
InChIKeyBCBYVCHAFOHBKM-UHFFFAOYSA-N
XLogP5.20
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole?
The IUPAC name of 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole (CID 1477003) is 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole is Cc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole?
The InChIKey is BCBYVCHAFOHBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-14-2-4-15(5-3-14)13-28-24-20-12-18(25(26)27)10-11-19(20)23-21(24)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole?
2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole has a molecular weight of 393.83 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(4-methylphenyl)methoxy]-6-nitrobenzimidazole is sourced from PubChem (CID 1477003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).