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

C19H17F3N4O6 — CID 118714070

IUPACethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C19H17F3N4O6/c1-2-32-18(29)14-8-25(7-12(27)6-24-9-16(23-10-24)26(30)31)15-5-11(19(20,21)22)3-4-13(15)17(14)28/h3-5,8-10,12,27H,2,6-7H2,1H3
InChIKeyFKIWNNXAEOSNRA-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.36
Rot. Bonds7

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

ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 118714070) has the molecular formula C19H17F3N4O6 and a molecular weight of 454.36 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID118714070
Molecular FormulaC19H17F3N4O6
Molecular Weight454.36 g/mol
Exact Mass454.11
IUPAC Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C19H17F3N4O6/c1-2-32-18(29)14-8-25(7-12(27)6-24-9-16(23-10-24)26(30)31)15-5-11(19(20,21)22)3-4-13(15)17(14)28/h3-5,8-10,12,27H,2,6-7H2,1H3
InChIKeyFKIWNNXAEOSNRA-UHFFFAOYSA-N
XLogP2.36
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.36
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-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 118714070) is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is FKIWNNXAEOSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O6/c1-2-32-18(29)14-8-25(7-12(27)6-24-9-16(23-10-24)26(30)31)15-5-11(19(20,21)22)3-4-13(15)17(14)28/h3-5,8-10,12,27H,2,6-7H2,1H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 454.36 g/mol, XLogP of 2.36, 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-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 118714070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).