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

C34H35FN2O6S — CID 25117756

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H35FN2O6S/c1-21-9-7-8-10-23(21)20-44(39,40)43-25-13-14-27(31(18-25)41-6)26-15-16-29-32(37(5)33(38)34(3,4)36-29)28(26)19-42-30-17-24(35)12-11-22(30)2/h7-18,36H,19-20H2,1-6H3
InChIKeyJMUNVKZYTMZTGY-UHFFFAOYSA-N
MW618.73 g/mol
LogP6.77
Rot. Bonds9

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate (PubChem CID 25117756) has the molecular formula C34H35FN2O6S and a molecular weight of 618.73 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] (2-methylphenyl)methanesulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate
PubChem CID25117756
Molecular FormulaC34H35FN2O6S
Molecular Weight618.73 g/mol
Exact Mass618.22
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H35FN2O6S/c1-21-9-7-8-10-23(21)20-44(39,40)43-25-13-14-27(31(18-25)41-6)26-15-16-29-32(37(5)33(38)34(3,4)36-29)28(26)19-42-30-17-24(35)12-11-22(30)2/h7-18,36H,19-20H2,1-6H3
InChIKeyJMUNVKZYTMZTGY-UHFFFAOYSA-N
XLogP6.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] (2-methylphenyl)methanesulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate (CID 25117756) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate.
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] (2-methylphenyl)methanesulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate is COc1cc(OS(=O)(=O)Cc2ccccc2C)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] (2-methylphenyl)methanesulfonate?
The InChIKey is JMUNVKZYTMZTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O6S/c1-21-9-7-8-10-23(21)20-44(39,40)43-25-13-14-27(31(18-25)41-6)26-15-16-29-32(37(5)33(38)34(3,4)36-29)28(26)19-42-30-17-24(35)12-11-22(30)2/h7-18,36H,19-20H2,1-6H3.
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] (2-methylphenyl)methanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-methylphenyl)methanesulfonate has a molecular weight of 618.73 g/mol, XLogP of 6.77, 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] (2-methylphenyl)methanesulfonate is sourced from PubChem (CID 25117756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).