ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

C25H18F3N5O6 — CID 18369166

IUPACethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(-n3cnc(COC(=O)Nc4cc5ccccc5o4)c3)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C25H18F3N5O6/c1-2-37-23(35)21-22(34)31-16-8-15(25(26,27)28)18(9-17(16)30-21)33-10-14(29-12-33)11-38-24(36)32-20-7-13-5-3-4-6-19(13)39-20/h3-10,12H,2,11H2,1H3,(H,31,34)(H,32,36)
InChIKeyRCPZHNXRKYGNBG-UHFFFAOYSA-N
MW541.44 g/mol
LogP4.80
Rot. Bonds6

About ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (PubChem CID 18369166) has the molecular formula C25H18F3N5O6 and a molecular weight of 541.44 g/mol. Its IUPAC name is ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
PubChem CID18369166
Molecular FormulaC25H18F3N5O6
Molecular Weight541.44 g/mol
Exact Mass541.12
IUPAC Nameethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(-n3cnc(COC(=O)Nc4cc5ccccc5o4)c3)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C25H18F3N5O6/c1-2-37-23(35)21-22(34)31-16-8-15(25(26,27)28)18(9-17(16)30-21)33-10-14(29-12-33)11-38-24(36)32-20-7-13-5-3-4-6-19(13)39-20/h3-10,12H,2,11H2,1H3,(H,31,34)(H,32,36)
InChIKeyRCPZHNXRKYGNBG-UHFFFAOYSA-N
XLogP4.80
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (CID 18369166) is ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(-n3cnc(COC(=O)Nc4cc5ccccc5o4)c3)c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The InChIKey is RCPZHNXRKYGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O6/c1-2-37-23(35)21-22(34)31-16-8-15(25(26,27)28)18(9-17(16)30-21)33-10-14(29-12-33)11-38-24(36)32-20-7-13-5-3-4-6-19(13)39-20/h3-10,12H,2,11H2,1H3,(H,31,34)(H,32,36).
What are the key properties of ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate has a molecular weight of 541.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 18369166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).