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

C37H50FN2O8P — CID 135183881

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

ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate (PubChem CID 135183881) has the molecular formula C37H50FN2O8P and a molecular weight of 700.79 g/mol. Its IUPAC name is ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate
• PubChem CID: 135183881
• Molecular Formula: C37H50FN2O8P
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.33
• IUPAC Name: ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate
• SMILES: COc1cc(OC[C@H](C)OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C37H50FN2O8P/c1-23-13-14-25(38)19-31(23)45-22-29-27(17-18-30-33(29)40(11)34(41)37(9,10)39-30)28-16-15-26(20-32(28)43-12)44-21-24(2)46-49(42,47-35(3,4)5)48-36(6,7)8/h13-20,24,39H,21-22H2,1-12H3/t24-/m0/s1
• InChIKey: MMCVRQVRKVYQDH-DEOSSOPVSA-N
• XLogP: 9.08
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate (CID 135183881) is ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate.

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

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

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

The InChIKey is MMCVRQVRKVYQDH-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H50FN2O8P/c1-23-13-14-25(38)19-31(23)45-22-29-27(17-18-30-33(29)40(11)34(41)37(9,10)39-30)28-16-15-26(20-32(28)43-12)44-21-24(2)46-49(42,47-35(3,4)5)48-36(6,7)8/h13-20,24,39H,21-22H2,1-12H3/t24-/m0/s1.

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

ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate has a molecular weight of 700.79 g/mol, XLogP of 9.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate is sourced from PubChem (CID 135183881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).