ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate

C28H18F5N3O3 — CID 90671803

IUPACethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C28H18F5N3O3/c1-2-39-27(38)19-13-36(14-28(31,32)33)21-12-11-20-25(22(21)26(19)37)35-24(16-5-9-18(30)10-6-16)23(34-20)15-3-7-17(29)8-4-15/h3-13H,2,14H2,1H3
InChIKeyLNPKNQJBHUYXLN-UHFFFAOYSA-N
MW539.46 g/mol
LogP6.30
Rot. Bonds5

About ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate

ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate (PubChem CID 90671803) has the molecular formula C28H18F5N3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
PubChem CID90671803
Molecular FormulaC28H18F5N3O3
Molecular Weight539.46 g/mol
Exact Mass539.13
IUPAC Nameethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C28H18F5N3O3/c1-2-39-27(38)19-13-36(14-28(31,32)33)21-12-11-20-25(22(21)26(19)37)35-24(16-5-9-18(30)10-6-16)23(34-20)15-3-7-17(29)8-4-15/h3-13H,2,14H2,1H3
InChIKeyLNPKNQJBHUYXLN-UHFFFAOYSA-N
XLogP6.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(8-Ethoxycarbonyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621092
(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
Ethyl 7-butyl-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671798
Ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671800
Ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxo-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671806
Ethyl 10-hydroxy-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 15192374
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762
Ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621101
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105
Ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621111
Ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90669981
7-Ethyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylic acid
CID 90669982

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate?
The IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate (CID 90671803) is ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate.
What is the SMILES notation for ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate?
The canonical SMILES for ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate is CCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O.
What is the InChIKey of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate?
The InChIKey is LNPKNQJBHUYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F5N3O3/c1-2-39-27(38)19-13-36(14-28(31,32)33)21-12-11-20-25(22(21)26(19)37)35-24(16-5-9-18(30)10-6-16)23(34-20)15-3-7-17(29)8-4-15/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate?
ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate has a molecular weight of 539.46 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate is sourced from PubChem (CID 90671803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).