2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

C19H25N3O4 — CID 14889556

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H25N3O4/c1-13(2)11-16-5-7-17(8-6-16)14(3)19(23)26-10-9-21-15(4)20-12-18(21)22(24)25/h5-8,12-14H,9-11H2,1-4H3
InChIKeyUYFGBOATOZERQT-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.65
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 14889556) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID14889556
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H25N3O4/c1-13(2)11-16-5-7-17(8-6-16)14(3)19(23)26-10-9-21-15(4)20-12-18(21)22(24)25/h5-8,12-14H,9-11H2,1-4H3
InChIKeyUYFGBOATOZERQT-UHFFFAOYSA-N
XLogP3.65
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
CID 54767315
butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 54767819
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 122189421
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 14889556) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is UYFGBOATOZERQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(2)11-16-5-7-17(8-6-16)14(3)19(23)26-10-9-21-15(4)20-12-18(21)22(24)25/h5-8,12-14H,9-11H2,1-4H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 359.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 14889556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).