2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate

C20H19N3O5 — CID 122189411

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-15-21-13-19(23(25)26)22(15)11-12-27-20(24)17-9-5-6-10-18(17)28-14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3
InChIKeyLJYDCJWQJKECHR-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.54
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate (PubChem CID 122189411) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate
PubChem CID122189411
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-15-21-13-19(23(25)26)22(15)11-12-27-20(24)17-9-5-6-10-18(17)28-14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3
InChIKeyLJYDCJWQJKECHR-UHFFFAOYSA-N
XLogP3.54
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.54
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-phenylmethoxybenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate (CID 122189411) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate?
The InChIKey is LJYDCJWQJKECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-15-21-13-19(23(25)26)22(15)11-12-27-20(24)17-9-5-6-10-18(17)28-14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate has a molecular weight of 381.39 g/mol, XLogP of 3.54, 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-phenylmethoxybenzoate is sourced from PubChem (CID 122189411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).