ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate

C22H20FN3O3 — CID 67260812

IUPACethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2c1C(=O)C(c1nccn1C)C(c1ccc(F)cc1)N2
InChIInChI=1S/C22H20FN3O3/c1-3-29-22(28)15-5-4-6-16-17(15)20(27)18(21-24-11-12-26(21)2)19(25-16)13-7-9-14(23)10-8-13/h4-12,18-19,25H,3H2,1-2H3
InChIKeyAFPGKRAPONIVMT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate

ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate (PubChem CID 67260812) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
PubChem CID67260812
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2c1C(=O)C(c1nccn1C)C(c1ccc(F)cc1)N2
InChIInChI=1S/C22H20FN3O3/c1-3-29-22(28)15-5-4-6-16-17(15)20(27)18(21-24-11-12-26(21)2)19(25-16)13-7-9-14(23)10-8-13/h4-12,18-19,25H,3H2,1-2H3
InChIKeyAFPGKRAPONIVMT-UHFFFAOYSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate (CID 67260812) is ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate is CCOC(=O)c1cccc2c1C(=O)C(c1nccn1C)C(c1ccc(F)cc1)N2.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate?
The InChIKey is AFPGKRAPONIVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-3-29-22(28)15-5-4-6-16-17(15)20(27)18(21-24-11-12-26(21)2)19(25-16)13-7-9-14(23)10-8-13/h4-12,18-19,25H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate?
ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-(1-methylimidazol-2-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate is sourced from PubChem (CID 67260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).