methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate

C22H16FN3O4 — CID 166642392

IUPACmethyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2Cc1ccccc1
InChIInChI=1S/C22H16FN3O4/c1-30-22(27)16-8-10-19-18(11-16)24-21(25(19)13-14-5-3-2-4-6-14)15-7-9-17(23)20(12-15)26(28)29/h2-12H,13H2,1H3
InChIKeyJUSUUJMVLLBFGH-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.59
Rot. Bonds5

About methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate

methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate (PubChem CID 166642392) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
PubChem CID166642392
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Namemethyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2Cc1ccccc1
InChIInChI=1S/C22H16FN3O4/c1-30-22(27)16-8-10-19-18(11-16)24-21(25(19)13-14-5-3-2-4-6-14)15-7-9-17(23)20(12-15)26(28)29/h2-12H,13H2,1H3
InChIKeyJUSUUJMVLLBFGH-UHFFFAOYSA-N
XLogP4.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate (CID 166642392) is methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate?
The InChIKey is JUSUUJMVLLBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c1-30-22(27)16-8-10-19-18(11-16)24-21(25(19)13-14-5-3-2-4-6-14)15-7-9-17(23)20(12-15)26(28)29/h2-12H,13H2,1H3.
What are the key properties of methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate?
methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166642392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).