[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C22H24N2O7 — CID 16522438

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC
InChIInChI=1S/C22H24N2O7/c1-22(2)21(27)23-14-8-6-7-9-15(14)24(22)18(25)12-31-20(26)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-11H,12H2,1-5H3,(H,23,27)
InChIKeyJCYSOFQXHULYAE-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.63
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 16522438) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID16522438
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC
InChIInChI=1S/C22H24N2O7/c1-22(2)21(27)23-14-8-6-7-9-15(14)24(22)18(25)12-31-20(26)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-11H,12H2,1-5H3,(H,23,27)
InChIKeyJCYSOFQXHULYAE-UHFFFAOYSA-N
XLogP2.63
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 16522438) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JCYSOFQXHULYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-22(2)21(27)23-14-8-6-7-9-15(14)24(22)18(25)12-31-20(26)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-11H,12H2,1-5H3,(H,23,27).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 428.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 16522438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).