2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate

C35H33FN2O7 — CID 25225954

About 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 25225954) has the molecular formula C35H33FN2O7 and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate
• PubChem CID: 25225954
• Molecular Formula: C35H33FN2O7
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate
• SMILES: COC(=O)c1ccccc1C(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C35H33FN2O7/c1-20-11-12-21(36)17-29(20)44-19-27-23(15-16-28-31(27)38(4)34(41)35(2,3)37-28)24-14-13-22(18-30(24)42-5)45-33(40)26-10-8-7-9-25(26)32(39)43-6/h7-18,37H,19H2,1-6H3
• InChIKey: DRDBWGLLJYLKHI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
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 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 25225954) is 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.

What is the InChIKey of 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate?

The InChIKey is DRDBWGLLJYLKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O7/c1-20-11-12-21(36)17-29(20)44-19-27-23(15-16-28-31(27)38(4)34(41)35(2,3)37-28)24-14-13-22(18-30(24)42-5)45-33(40)26-10-8-7-9-25(26)32(39)43-6/h7-18,37H,19H2,1-6H3.

What are the key properties of 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate?

2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 612.65 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 25225954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).