N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide

C22H17FN4O4 — CID 25059283

IUPACN-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
SMILESCCc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O4/c1-2-13-11-15(5-9-18(13)25-22(28)14-3-6-16(23)7-4-14)21-24-19-10-8-17(27(30)31)12-20(19)26(21)29/h3-12,29H,2H2,1H3,(H,25,28)
InChIKeyHUKOMLPYOWYLAS-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.80
Rot. Bonds5

About N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide

N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide (PubChem CID 25059283) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
PubChem CID25059283
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
SMILESCCc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O4/c1-2-13-11-15(5-9-18(13)25-22(28)14-3-6-16(23)7-4-14)21-24-19-10-8-17(27(30)31)12-20(19)26(21)29/h3-12,29H,2H2,1H3,(H,25,28)
InChIKeyHUKOMLPYOWYLAS-UHFFFAOYSA-N
XLogP4.80
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide
CID 11647277
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
CID 59754393
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
N-[2-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]furan-3-carboxamide
CID 59754517

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide (CID 25059283) is N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide is CCc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide?
The InChIKey is HUKOMLPYOWYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-2-13-11-15(5-9-18(13)25-22(28)14-3-6-16(23)7-4-14)21-24-19-10-8-17(27(30)31)12-20(19)26(21)29/h3-12,29H,2H2,1H3,(H,25,28).
What are the key properties of N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide?
N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide has a molecular weight of 420.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25059283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).