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

C27H28ClFN2O6S — CID 58337202

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)CCl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C27H28ClFN2O6S/c1-16-6-7-17(29)12-23(16)36-14-21-19(10-11-22-25(21)31(4)26(32)27(2,3)30-22)20-9-8-18(13-24(20)35-5)37-38(33,34)15-28/h6-13,30H,14-15H2,1-5H3
InChIKeyOTQQOACALAJYTC-UHFFFAOYSA-N
MW563.05 g/mol
LogP5.46
Rot. Bonds8

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate (PubChem CID 58337202) has the molecular formula C27H28ClFN2O6S and a molecular weight of 563.05 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] chloromethanesulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
PubChem CID58337202
Molecular FormulaC27H28ClFN2O6S
Molecular Weight563.05 g/mol
Exact Mass562.13
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)CCl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C27H28ClFN2O6S/c1-16-6-7-17(29)12-23(16)36-14-21-19(10-11-22-25(21)31(4)26(32)27(2,3)30-22)20-9-8-18(13-24(20)35-5)37-38(33,34)15-28/h6-13,30H,14-15H2,1-5H3
InChIKeyOTQQOACALAJYTC-UHFFFAOYSA-N
XLogP5.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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] chloromethanesulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate (CID 58337202) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate.
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] chloromethanesulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate is COc1cc(OS(=O)(=O)CCl)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] chloromethanesulfonate?
The InChIKey is OTQQOACALAJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O6S/c1-16-6-7-17(29)12-23(16)36-14-21-19(10-11-22-25(21)31(4)26(32)27(2,3)30-22)20-9-8-18(13-24(20)35-5)37-38(33,34)15-28/h6-13,30H,14-15H2,1-5H3.
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] chloromethanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate has a molecular weight of 563.05 g/mol, XLogP of 5.46, 8 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] chloromethanesulfonate is sourced from PubChem (CID 58337202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).