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

C23H25N3O5 — CID 122189421

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C23H25N3O5/c1-16(2)19-10-8-18(9-11-19)15-31-21-7-5-4-6-20(21)23(27)30-13-12-25-17(3)24-14-22(25)26(28)29/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyWHPKOHPIQZJUFE-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.66
Rot. Bonds9

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate (PubChem CID 122189421) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate
PubChem CID122189421
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C23H25N3O5/c1-16(2)19-10-8-18(9-11-19)15-31-21-7-5-4-6-20(21)23(27)30-13-12-25-17(3)24-14-22(25)26(28)29/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyWHPKOHPIQZJUFE-UHFFFAOYSA-N
XLogP4.66
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.66
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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 14889556
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 47585435

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate (CID 122189421) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(C(C)C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The InChIKey is WHPKOHPIQZJUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16(2)19-10-8-18(9-11-19)15-31-21-7-5-4-6-20(21)23(27)30-13-12-25-17(3)24-14-22(25)26(28)29/h4-11,14,16H,12-13,15H2,1-3H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.66, 9 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-propan-2-ylphenyl)methoxy]benzoate is sourced from PubChem (CID 122189421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).