ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate

C24H18F4N4O4 — CID 171981740

IUPACethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(F)c(F)cc2nc1CCc1nc2cc(F)c(F)cc2nc1C(=O)OCC
InChIInChI=1S/C24H18F4N4O4/c1-3-35-23(33)21-15(29-17-7-11(25)13(27)9-19(17)31-21)5-6-16-22(24(34)36-4-2)32-20-10-14(28)12(26)8-18(20)30-16/h7-10H,3-6H2,1-2H3
InChIKeyPAICFSSQLVVGBS-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.27
Rot. Bonds7

About ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate

ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate (PubChem CID 171981740) has the molecular formula C24H18F4N4O4 and a molecular weight of 502.42 g/mol. Its IUPAC name is ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
PubChem CID171981740
Molecular FormulaC24H18F4N4O4
Molecular Weight502.42 g/mol
Exact Mass502.13
IUPAC Nameethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(F)c(F)cc2nc1CCc1nc2cc(F)c(F)cc2nc1C(=O)OCC
InChIInChI=1S/C24H18F4N4O4/c1-3-35-23(33)21-15(29-17-7-11(25)13(27)9-19(17)31-21)5-6-16-22(24(34)36-4-2)32-20-10-14(28)12(26)8-18(20)30-16/h7-10H,3-6H2,1-2H3
InChIKeyPAICFSSQLVVGBS-UHFFFAOYSA-N
XLogP4.27
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate with MolForge

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Related Compounds

ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
CID 18008883
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate
CID 68511822
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 3-bromo-6,7-dimethoxyquinoxaline-2-carboxylate
CID 133060108
ethyl 2-amino-5-fluoropyrimidine-4-carboxylate
CID 130019307
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 6-amino-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134664601
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate (CID 171981740) is ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(F)c(F)cc2nc1CCc1nc2cc(F)c(F)cc2nc1C(=O)OCC.
What is the InChIKey of ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate?
The InChIKey is PAICFSSQLVVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O4/c1-3-35-23(33)21-15(29-17-7-11(25)13(27)9-19(17)31-21)5-6-16-22(24(34)36-4-2)32-20-10-14(28)12(26)8-18(20)30-16/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate?
ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate has a molecular weight of 502.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate is sourced from PubChem (CID 171981740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).