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

C31H30FN3O5 — CID 143777202

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen (PubChem CID 143777202) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 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-3-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen
• PubChem CID: 143777202
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen
• SMILES: COc1cc(OC(=O)c2cccnc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)NC(=O)C(C)(C)N2.[H][H]
• InChI: InChI=1S/C31H28FN3O5.H2/c1-18-7-8-20(32)14-26(18)39-17-24-22(11-12-25-28(24)34-30(37)31(2,3)35-25)23-10-9-21(15-27(23)38-4)40-29(36)19-6-5-13-33-16-19;/h5-16,35H,17H2,1-4H3,(H,34,37);1H
• InChIKey: LNXKCOVTQMBKON-UHFFFAOYSA-N
• XLogP: 6.39
• 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	543.60
LogP ≤ 5	6.39
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-3-carboxylate;molecular hydrogen?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen (CID 143777202) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen.

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-3-carboxylate;molecular hydrogen?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen is COc1cc(OC(=O)c2cccnc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)NC(=O)C(C)(C)N2.[H][H].

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-3-carboxylate;molecular hydrogen?

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

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-3-carboxylate;molecular hydrogen?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen has a molecular weight of 543.60 g/mol, XLogP of 6.39, 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-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 143777202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).