ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

C27H24F3N5O7 — CID 18369255

About ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (PubChem CID 18369255) has the molecular formula C27H24F3N5O7 and a molecular weight of 587.51 g/mol. Its IUPAC name is ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
• PubChem CID: 18369255
• Molecular Formula: C27H24F3N5O7
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.16
• IUPAC Name: ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C27H24F3N5O7/c1-3-40-22(36)9-15-5-7-16(8-6-15)32-26(39)42-13-17-12-35(14-31-17)21-11-20-19(10-18(21)27(28,29)30)34-24(37)23(33-20)25(38)41-4-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,32,39)(H,34,37)
• InChIKey: OMSAIXVYYGCUIY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?

The IUPAC name of ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (CID 18369255) is ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

What is the SMILES notation for ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?

The canonical SMILES for ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is CCOC(=O)Cc1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)cn2)cc1.

What is the InChIKey of ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?

The InChIKey is OMSAIXVYYGCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O7/c1-3-40-22(36)9-15-5-7-16(8-6-15)32-26(39)42-13-17-12-35(14-31-17)21-11-20-19(10-18(21)27(28,29)30)34-24(37)23(33-20)25(38)41-4-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,32,39)(H,34,37).

What are the key properties of ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?

ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate has a molecular weight of 587.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 18369255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).