[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

C32H26N4O7 — CID 23802628

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (PubChem CID 23802628) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
• PubChem CID: 23802628
• Molecular Formula: C32H26N4O7
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
• SMILES: COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3nc2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H26N4O7/c1-19-4-10-23(36(39)40)17-27(19)33-29(37)18-43-32(38)22-9-15-26-28(16-22)35-31(21-7-13-25(42-3)14-8-21)30(34-26)20-5-11-24(41-2)12-6-20/h4-17H,18H2,1-3H3,(H,33,37)
• InChIKey: CEFSSEYHDKDBEU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 142.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (CID 23802628) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3nc2-c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The InChIKey is CEFSSEYHDKDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-19-4-10-23(36(39)40)17-27(19)33-29(37)18-43-32(38)22-9-15-26-28(16-22)35-31(21-7-13-25(42-3)14-8-21)30(34-26)20-5-11-24(41-2)12-6-20/h4-17H,18H2,1-3H3,(H,33,37).

What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate has a molecular weight of 578.58 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23802628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).