[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C18H20N2O4 — CID 6213330

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H20N2O4/c1-4-5-6-11-16(22)24-12-15(21)20-14-10-8-7-9-13(14)19-17(23)18(20,2)3/h4-11H,12H2,1-3H3,(H,19,23)/b5-4+,11-6+
InChIKeyDMDYWSIYENYHFN-LJIKRCSCSA-N
MW328.37 g/mol
LogP2.43
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 6213330) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID6213330
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H20N2O4/c1-4-5-6-11-16(22)24-12-15(21)20-14-10-8-7-9-13(14)19-17(23)18(20,2)3/h4-11H,12H2,1-3H3,(H,19,23)/b5-4+,11-6+
InChIKeyDMDYWSIYENYHFN-LJIKRCSCSA-N
XLogP2.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787235
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6213323
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 2474950
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 41001150
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587453
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751562
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723276
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 6213330) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is DMDYWSIYENYHFN-LJIKRCSCSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-5-6-11-16(22)24-12-15(21)20-14-10-8-7-9-13(14)19-17(23)18(20,2)3/h4-11H,12H2,1-3H3,(H,19,23)/b5-4+,11-6+.
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 328.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 6213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).