ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C20H19F3N4O6 — CID 118714078

IUPACethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C20H19F3N4O6/c1-3-33-19(30)15-10-25(8-13(28)9-26-11(2)24-7-17(26)27(31)32)16-6-12(20(21,22)23)4-5-14(16)18(15)29/h4-7,10,13,28H,3,8-9H2,1-2H3
InChIKeyZJFZKXXRFRDOAD-UHFFFAOYSA-N
MW468.39 g/mol
LogP2.67
Rot. Bonds7

About ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 118714078) has the molecular formula C20H19F3N4O6 and a molecular weight of 468.39 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID118714078
Molecular FormulaC20H19F3N4O6
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Nameethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C20H19F3N4O6/c1-3-33-19(30)15-10-25(8-13(28)9-26-11(2)24-7-17(26)27(31)32)16-6-12(20(21,22)23)4-5-14(16)18(15)29/h4-7,10,13,28H,3,8-9H2,1-2H3
InChIKeyZJFZKXXRFRDOAD-UHFFFAOYSA-N
XLogP2.67
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 118714078) is ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is ZJFZKXXRFRDOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O6/c1-3-33-19(30)15-10-25(8-13(28)9-26-11(2)24-7-17(26)27(31)32)16-6-12(20(21,22)23)4-5-14(16)18(15)29/h4-7,10,13,28H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 118714078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).