1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole

C20H14ClN3O3 — CID 1477039

IUPAC1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H14ClN3O3/c21-16-8-6-14(7-9-16)13-27-23-19-12-17(24(25)26)10-11-18(19)22-20(23)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyDXBPSDRBNDZPRI-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.89
Rot. Bonds5

About 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole

1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole (PubChem CID 1477039) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole
PubChem CID1477039
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H14ClN3O3/c21-16-8-6-14(7-9-16)13-27-23-19-12-17(24(25)26)10-11-18(19)22-20(23)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyDXBPSDRBNDZPRI-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole (CID 1477039) is 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole?
The InChIKey is DXBPSDRBNDZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-16-8-6-14(7-9-16)13-27-23-19-12-17(24(25)26)10-11-18(19)22-20(23)15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole?
1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole 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 1-[(4-chlorophenyl)methoxy]-6-nitro-2-phenylbenzimidazole is sourced from PubChem (CID 1477039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).