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

C33H33FN2O6S — CID 25122723

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H33FN2O6S/c1-21-11-12-23(34)17-29(21)41-19-27-25(15-16-28-31(27)36(4)32(37)33(2,3)35-28)26-14-13-24(18-30(26)40-5)42-43(38,39)20-22-9-7-6-8-10-22/h6-18,35H,19-20H2,1-5H3
InChIKeyGIJSSQSVIKUVRB-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.46
Rot. Bonds9

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate (PubChem CID 25122723) has the molecular formula C33H33FN2O6S and a molecular weight of 604.70 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate
PubChem CID25122723
Molecular FormulaC33H33FN2O6S
Molecular Weight604.70 g/mol
Exact Mass604.20
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H33FN2O6S/c1-21-11-12-23(34)17-29(21)41-19-27-25(15-16-28-31(27)36(4)32(37)33(2,3)35-28)26-14-13-24(18-30(26)40-5)42-43(38,39)20-22-9-7-6-8-10-22/h6-18,35H,19-20H2,1-5H3
InChIKeyGIJSSQSVIKUVRB-UHFFFAOYSA-N
XLogP6.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate (CID 25122723) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate.
What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate is COc1cc(OS(=O)(=O)Cc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate?
The InChIKey is GIJSSQSVIKUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O6S/c1-21-11-12-23(34)17-29(21)41-19-27-25(15-16-28-31(27)36(4)32(37)33(2,3)35-28)26-14-13-24(18-30(26)40-5)42-43(38,39)20-22-9-7-6-8-10-22/h6-18,35H,19-20H2,1-5H3.
What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate has a molecular weight of 604.70 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] phenylmethanesulfonate is sourced from PubChem (CID 25122723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).