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

C30H28N4O8S — CID 25227052

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

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate (PubChem CID 25227052) has the molecular formula C30H28N4O8S and a molecular weight of 604.64 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] 1,3-thiazole-4-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] 1,3-thiazole-4-carboxylate
• PubChem CID: 25227052
• Molecular Formula: C30H28N4O8S
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.16
• IUPAC Name: [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate
• SMILES: COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3cscn3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C30H28N4O8S/c1-30(2)29(36)33(3)27-21(14-41-26-12-17(34(37)38)6-11-24(26)39-4)19(9-10-22(27)32-30)20-8-7-18(13-25(20)40-5)42-28(35)23-15-43-16-31-23/h6-13,15-16,32H,14H2,1-5H3
• InChIKey: LOWXVKPGHVPJBQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 142.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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] 1,3-thiazole-4-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] 1,3-thiazole-4-carboxylate (CID 25227052) is [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-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] 1,3-thiazole-4-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] 1,3-thiazole-4-carboxylate is COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3cscn3)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] 1,3-thiazole-4-carboxylate?

The InChIKey is LOWXVKPGHVPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O8S/c1-30(2)29(36)33(3)27-21(14-41-26-12-17(34(37)38)6-11-24(26)39-4)19(9-10-22(27)32-30)20-8-7-18(13-25(20)40-5)42-28(35)23-15-43-16-31-23/h6-13,15-16,32H,14H2,1-5H3.

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] 1,3-thiazole-4-carboxylate?

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate has a molecular weight of 604.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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] 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 25227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).