2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate

C17H19N3O5 — CID 75268936

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C17H19N3O5/c1-3-24-15-7-4-14(5-8-15)6-9-17(21)25-11-10-19-13(2)18-12-16(19)20(22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyRIKIYRZLDCKHQI-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.76
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 75268936) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID75268936
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C17H19N3O5/c1-3-24-15-7-4-14(5-8-15)6-9-17(21)25-11-10-19-13(2)18-12-16(19)20(22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyRIKIYRZLDCKHQI-UHFFFAOYSA-N
XLogP2.76
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-(4-ethoxyphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 90670626
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
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 2-fluoropropanoate
CID 141294628
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76868723

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate (CID 75268936) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=CC(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is RIKIYRZLDCKHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-24-15-7-4-14(5-8-15)6-9-17(21)25-11-10-19-13(2)18-12-16(19)20(22)23/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 2.76, 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 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 75268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).