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

C31H28FN3O5 — CID 143777364

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate (PubChem CID 143777364) has the molecular formula C31H28FN3O5 and a molecular weight of 541.58 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] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate
• PubChem CID: 143777364
• Molecular Formula: C31H28FN3O5
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.20
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate
• SMILES: COc1cc(OC(=O)c2ccccn2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)NC(=O)C(C)(C)N2
• InChI: InChI=1S/C31H28FN3O5/c1-18-8-9-19(32)15-26(18)39-17-23-21(12-13-24-28(23)34-30(37)31(2,3)35-24)22-11-10-20(16-27(22)38-4)40-29(36)25-7-5-6-14-33-25/h5-16,35H,17H2,1-4H3,(H,34,37)
• InChIKey: UWELVYGTGBIBME-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] pyridine-2-carboxylate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate (CID 143777364) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-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] pyridine-2-carboxylate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate is COc1cc(OC(=O)c2ccccn2)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] pyridine-2-carboxylate?

The InChIKey is UWELVYGTGBIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5/c1-18-8-9-19(32)15-26(18)39-17-23-21(12-13-24-28(23)34-30(37)31(2,3)35-24)22-11-10-20(16-27(22)38-4)40-29(36)25-7-5-6-14-33-25/h5-16,35H,17H2,1-4H3,(H,34,37).

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] pyridine-2-carboxylate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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] pyridine-2-carboxylate is sourced from PubChem (CID 143777364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).