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

C32H37FN2O6S — CID 25117758

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C32H37FN2O6S/c1-20-11-12-21(33)17-28(20)40-19-26-24(15-16-27-30(26)35(4)31(36)32(2,3)34-27)25-14-13-22(18-29(25)39-5)41-42(37,38)23-9-7-6-8-10-23/h11-18,23,34H,6-10,19H2,1-5H3
InChIKeyVKRVAXURTQYIDZ-UHFFFAOYSA-N
MW596.72 g/mol
LogP6.60
Rot. Bonds8

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate (PubChem CID 25117758) has the molecular formula C32H37FN2O6S and a molecular weight of 596.72 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] cyclohexanesulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate
PubChem CID25117758
Molecular FormulaC32H37FN2O6S
Molecular Weight596.72 g/mol
Exact Mass596.24
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C32H37FN2O6S/c1-20-11-12-21(33)17-28(20)40-19-26-24(15-16-27-30(26)35(4)31(36)32(2,3)34-27)25-14-13-22(18-29(25)39-5)41-42(37,38)23-9-7-6-8-10-23/h11-18,23,34H,6-10,19H2,1-5H3
InChIKeyVKRVAXURTQYIDZ-UHFFFAOYSA-N
XLogP6.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.60
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] cyclohexanesulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate (CID 25117758) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate.
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] cyclohexanesulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate is COc1cc(OS(=O)(=O)C2CCCCC2)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] cyclohexanesulfonate?
The InChIKey is VKRVAXURTQYIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O6S/c1-20-11-12-21(33)17-28(20)40-19-26-24(15-16-27-30(26)35(4)31(36)32(2,3)34-27)25-14-13-22(18-29(25)39-5)41-42(37,38)23-9-7-6-8-10-23/h11-18,23,34H,6-10,19H2,1-5H3.
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] cyclohexanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclohexanesulfonate has a molecular weight of 596.72 g/mol, XLogP of 6.60, 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] cyclohexanesulfonate is sourced from PubChem (CID 25117758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).