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

C33H32ClFN2O6S — CID 25117755

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-chlorophenyl)methanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2Cl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H32ClFN2O6S/c1-20-10-11-22(35)16-29(20)42-18-26-24(14-15-28-31(26)37(4)32(38)33(2,3)36-28)25-13-12-23(17-30(25)41-5)43-44(39,40)19-21-8-6-7-9-27(21)34/h6-17,36H,18-19H2,1-5H3
InChIKeyWESUHFIGGOXJTM-UHFFFAOYSA-N
MW639.15 g/mol
LogP7.12
Rot. Bonds9

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-chlorophenyl)methanesulfonate (PubChem CID 25117755) has the molecular formula C33H32ClFN2O6S and a molecular weight of 639.15 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-chlorophenyl)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-chlorophenyl)methanesulfonate
PubChem CID25117755
Molecular FormulaC33H32ClFN2O6S
Molecular Weight639.15 g/mol
Exact Mass638.17
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-chlorophenyl)methanesulfonate
SMILESCOc1cc(OS(=O)(=O)Cc2ccccc2Cl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H32ClFN2O6S/c1-20-10-11-22(35)16-29(20)42-18-26-24(14-15-28-31(26)37(4)32(38)33(2,3)36-28)25-13-12-23(17-30(25)41-5)43-44(39,40)19-21-8-6-7-9-27(21)34/h6-17,36H,18-19H2,1-5H3
InChIKeyWESUHFIGGOXJTM-UHFFFAOYSA-N
XLogP7.12
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 57.12
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] (2-chlorophenyl)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-chlorophenyl)methanesulfonate (CID 25117755) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methanesulfonate is COc1cc(OS(=O)(=O)Cc2ccccc2Cl)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-chlorophenyl)methanesulfonate?
The InChIKey is WESUHFIGGOXJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN2O6S/c1-20-10-11-22(35)16-29(20)42-18-26-24(14-15-28-31(26)37(4)32(38)33(2,3)36-28)25-13-12-23(17-30(25)41-5)43-44(39,40)19-21-8-6-7-9-27(21)34/h6-17,36H,18-19H2,1-5H3.
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] (2-chlorophenyl)methanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] (2-chlorophenyl)methanesulfonate has a molecular weight of 639.15 g/mol, XLogP of 7.12, 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-chlorophenyl)methanesulfonate is sourced from PubChem (CID 25117755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).