2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate

C20H18BrN3O5 — CID 122189418

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O5/c1-14-22-12-19(24(26)27)23(14)10-11-28-20(25)17-4-2-3-5-18(17)29-13-15-6-8-16(21)9-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyVQCDVGPRZFPQGO-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.30
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate (PubChem CID 122189418) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate
PubChem CID122189418
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O5/c1-14-22-12-19(24(26)27)23(14)10-11-28-20(25)17-4-2-3-5-18(17)29-13-15-6-8-16(21)9-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyVQCDVGPRZFPQGO-UHFFFAOYSA-N
XLogP4.30
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.30
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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate (CID 122189418) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate?
The InChIKey is VQCDVGPRZFPQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-14-22-12-19(24(26)27)23(14)10-11-28-20(25)17-4-2-3-5-18(17)29-13-15-6-8-16(21)9-7-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-bromophenyl)methoxy]benzoate has a molecular weight of 460.28 g/mol, XLogP of 4.30, 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-[(4-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 122189418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).