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

C29H33FN2O6S — CID 25122357

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C29H33FN2O6S/c1-7-14-39(34,35)38-20-10-11-22(26(16-20)36-6)21-12-13-24-27(32(5)28(33)29(3,4)31-24)23(21)17-37-25-15-19(30)9-8-18(25)2/h8-13,15-16,31H,7,14,17H2,1-6H3
InChIKeyIQCAUIZNUMHDOA-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.67
Rot. Bonds9

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (PubChem CID 25122357) has the molecular formula C29H33FN2O6S and a molecular weight of 556.66 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] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
PubChem CID25122357
Molecular FormulaC29H33FN2O6S
Molecular Weight556.66 g/mol
Exact Mass556.20
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C29H33FN2O6S/c1-7-14-39(34,35)38-20-10-11-22(26(16-20)36-6)21-12-13-24-27(32(5)28(33)29(3,4)31-24)23(21)17-37-25-15-19(30)9-8-18(25)2/h8-13,15-16,31H,7,14,17H2,1-6H3
InChIKeyIQCAUIZNUMHDOA-UHFFFAOYSA-N
XLogP5.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.67
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] propane-1-sulfonate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (CID 25122357) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate.
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] propane-1-sulfonate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.
What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate?
The InChIKey is IQCAUIZNUMHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6S/c1-7-14-39(34,35)38-20-10-11-22(26(16-20)36-6)21-12-13-24-27(32(5)28(33)29(3,4)31-24)23(21)17-37-25-15-19(30)9-8-18(25)2/h8-13,15-16,31H,7,14,17H2,1-6H3.
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] propane-1-sulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate has a molecular weight of 556.66 g/mol, XLogP of 5.67, 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] propane-1-sulfonate is sourced from PubChem (CID 25122357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).