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

C31H35FN2O6S — CID 25117757

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C31H35FN2O6S/c1-19-10-11-20(32)16-27(19)39-18-25-23(14-15-26-29(25)34(4)30(35)31(2,3)33-26)24-13-12-21(17-28(24)38-5)40-41(36,37)22-8-6-7-9-22/h10-17,22,33H,6-9,18H2,1-5H3
InChIKeyMSRGSPJTCWGSHQ-UHFFFAOYSA-N
MW582.69 g/mol
LogP6.21
Rot. Bonds8

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate (PubChem CID 25117757) has the molecular formula C31H35FN2O6S and a molecular weight of 582.69 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] cyclopentanesulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate
PubChem CID25117757
Molecular FormulaC31H35FN2O6S
Molecular Weight582.69 g/mol
Exact Mass582.22
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C31H35FN2O6S/c1-19-10-11-20(32)16-27(19)39-18-25-23(14-15-26-29(25)34(4)30(35)31(2,3)33-26)24-13-12-21(17-28(24)38-5)40-41(36,37)22-8-6-7-9-22/h10-17,22,33H,6-9,18H2,1-5H3
InChIKeyMSRGSPJTCWGSHQ-UHFFFAOYSA-N
XLogP6.21
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 56.21
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] cyclopentanesulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate (CID 25117757) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate.
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] cyclopentanesulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate is COc1cc(OS(=O)(=O)C2CCCC2)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] cyclopentanesulfonate?
The InChIKey is MSRGSPJTCWGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O6S/c1-19-10-11-20(32)16-27(19)39-18-25-23(14-15-26-29(25)34(4)30(35)31(2,3)33-26)24-13-12-21(17-28(24)38-5)40-41(36,37)22-8-6-7-9-22/h10-17,22,33H,6-9,18H2,1-5H3.
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] cyclopentanesulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] cyclopentanesulfonate has a molecular weight of 582.69 g/mol, XLogP of 6.21, 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] cyclopentanesulfonate is sourced from PubChem (CID 25117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).