[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate

C32H30FN3O6 — CID 89136131

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate (PubChem CID 89136131) has the molecular formula C32H30FN3O6 and a molecular weight of 571.61 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate
• PubChem CID: 89136131
• Molecular Formula: C32H30FN3O6
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.21
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate
• SMILES: COc1cc(OC(=O)c2cccnc2OC)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)NC(=O)C(C)(C)N2
• InChI: InChI=1S/C32H30FN3O6/c1-18-8-9-19(33)15-26(18)41-17-24-21(12-13-25-28(24)35-31(38)32(2,3)36-25)22-11-10-20(16-27(22)39-4)42-30(37)23-7-6-14-34-29(23)40-5/h6-16,36H,17H2,1-5H3,(H,35,38)
• InChIKey: DPTGNMBWTDXPFM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate (CID 89136131) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate is COc1cc(OC(=O)c2cccnc2OC)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)NC(=O)C(C)(C)N2.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate?

The InChIKey is DPTGNMBWTDXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O6/c1-18-8-9-19(33)15-26(18)41-17-24-21(12-13-25-28(24)35-31(38)32(2,3)36-25)22-11-10-20(16-27(22)39-4)42-30(37)23-7-6-14-34-29(23)40-5/h6-16,36H,17H2,1-5H3,(H,35,38).

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 89136131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).