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

C30H33FN2O8S — CID 25120229

IUPACmethyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H33FN2O8S/c1-18-7-8-19(31)15-25(18)40-17-23-21(11-12-24-28(23)33(4)29(35)30(2,3)32-24)22-10-9-20(16-26(22)38-5)41-42(36,37)14-13-27(34)39-6/h7-12,15-16,32H,13-14,17H2,1-6H3
InChIKeyHNQGVCVLAGNPPA-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.83
Rot. Bonds10

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

methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate (PubChem CID 25120229) has the molecular formula C30H33FN2O8S and a molecular weight of 600.67 g/mol. Its IUPAC name is methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate
PubChem CID25120229
Molecular FormulaC30H33FN2O8S
Molecular Weight600.67 g/mol
Exact Mass600.19
IUPAC Namemethyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H33FN2O8S/c1-18-7-8-19(31)15-25(18)40-17-23-21(11-12-24-28(23)33(4)29(35)30(2,3)32-24)22-10-9-20(16-26(22)38-5)41-42(36,37)14-13-27(34)39-6/h7-12,15-16,32H,13-14,17H2,1-6H3
InChIKeyHNQGVCVLAGNPPA-UHFFFAOYSA-N
XLogP4.83
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate?
The IUPAC name of methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate (CID 25120229) is methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate?
The canonical SMILES for methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate is COC(=O)CCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.
What is the InChIKey of methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate?
The InChIKey is HNQGVCVLAGNPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O8S/c1-18-7-8-19(31)15-25(18)40-17-23-21(11-12-24-28(23)33(4)29(35)30(2,3)32-24)22-10-9-20(16-26(22)38-5)41-42(36,37)14-13-27(34)39-6/h7-12,15-16,32H,13-14,17H2,1-6H3.
What are the key properties of methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate?
methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate has a molecular weight of 600.67 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]sulfonylpropanoate is sourced from PubChem (CID 25120229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).