2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate

C20H18FN3O5 — CID 122189413

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(F)c1
InChIInChI=1S/C20H18FN3O5/c1-14-22-12-19(24(26)27)23(14)9-10-28-20(25)17-7-2-3-8-18(17)29-13-15-5-4-6-16(21)11-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyZIIZGWNGNNHUQM-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.67
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate (PubChem CID 122189413) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate
PubChem CID122189413
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(F)c1
InChIInChI=1S/C20H18FN3O5/c1-14-22-12-19(24(26)27)23(14)9-10-28-20(25)17-7-2-3-8-18(17)29-13-15-5-4-6-16(21)11-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyZIIZGWNGNNHUQM-UHFFFAOYSA-N
XLogP3.67
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate (CID 122189413) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(F)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate?
The InChIKey is ZIIZGWNGNNHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-14-22-12-19(24(26)27)23(14)9-10-28-20(25)17-7-2-3-8-18(17)29-13-15-5-4-6-16(21)11-15/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate has a molecular weight of 399.38 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(3-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 122189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).