1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate

C38H41FN2O7 — CID 126639137

About 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate

1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate (PubChem CID 126639137) has the molecular formula C38H41FN2O7 and a molecular weight of 656.75 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate.

Molecular Properties

• Compound Name: 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate
• PubChem CID: 126639137
• Molecular Formula: C38H41FN2O7
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.29
• IUPAC Name: 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate
• SMILES: COc1cc(OCC(C)OC(=O)COCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C38H41FN2O7/c1-24-12-13-27(39)18-33(24)47-22-31-29(16-17-32-36(31)41(5)37(43)38(3,4)40-32)30-15-14-28(19-34(30)44-6)46-20-25(2)48-35(42)23-45-21-26-10-8-7-9-11-26/h7-19,25,40H,20-23H2,1-6H3
• InChIKey: IDHDUGMVKOQFSC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate?

The IUPAC name of 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate (CID 126639137) is 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate.

What is the SMILES notation for 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate?

The canonical SMILES for 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate is COc1cc(OCC(C)OC(=O)COCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate?

The InChIKey is IDHDUGMVKOQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN2O7/c1-24-12-13-27(39)18-33(24)47-22-31-29(16-17-32-36(31)41(5)37(43)38(3,4)40-32)30-15-14-28(19-34(30)44-6)46-20-25(2)48-35(42)23-45-21-26-10-8-7-9-11-26/h7-19,25,40H,20-23H2,1-6H3.

What are the key properties of 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate?

1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate has a molecular weight of 656.75 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate is sourced from PubChem (CID 126639137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).