[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate

C32H30N4O8 — CID 25227051

About [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate (PubChem CID 25227051) has the molecular formula C32H30N4O8 and a molecular weight of 598.61 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate
• PubChem CID: 25227051
• Molecular Formula: C32H30N4O8
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.21
• IUPAC Name: [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate
• SMILES: COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3cccnc3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C32H30N4O8/c1-32(2)31(38)35(3)29-24(18-43-28-15-20(36(39)40)8-13-26(28)41-4)22(11-12-25(29)34-32)23-10-9-21(16-27(23)42-5)44-30(37)19-7-6-14-33-17-19/h6-17,34H,18H2,1-5H3
• InChIKey: KFPHFPSZOZAKHA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 142.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate?

The IUPAC name of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate (CID 25227051) is [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate.

What is the SMILES notation for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate?

The canonical SMILES for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate is COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3cccnc3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate?

The InChIKey is KFPHFPSZOZAKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O8/c1-32(2)31(38)35(3)29-24(18-43-28-15-20(36(39)40)8-13-26(28)41-4)22(11-12-25(29)34-32)23-10-9-21(16-27(23)42-5)44-30(37)19-7-6-14-33-17-19/h6-17,34H,18H2,1-5H3.

What are the key properties of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate?

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate has a molecular weight of 598.61 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 25227051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).