ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate

C19H24N2O3 — CID 132559515

IUPACethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate
SMILESC=CCCN1c2ccccc2NC(=O)C1(CCC=C)C(=O)OCC
InChIInChI=1S/C19H24N2O3/c1-4-7-13-19(18(23)24-6-3)17(22)20-15-11-9-10-12-16(15)21(19)14-8-5-2/h4-5,9-12H,1-2,6-8,13-14H2,3H3,(H,20,22)
InChIKeyAHVFSZPSSWTIPN-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.29
Rot. Bonds8

About ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate

ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate (PubChem CID 132559515) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate
PubChem CID132559515
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate
SMILESC=CCCN1c2ccccc2NC(=O)C1(CCC=C)C(=O)OCC
InChIInChI=1S/C19H24N2O3/c1-4-7-13-19(18(23)24-6-3)17(22)20-15-11-9-10-12-16(15)21(19)14-8-5-2/h4-5,9-12H,1-2,6-8,13-14H2,3H3,(H,20,22)
InChIKeyAHVFSZPSSWTIPN-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate (CID 132559515) is ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate is C=CCCN1c2ccccc2NC(=O)C1(CCC=C)C(=O)OCC.
What is the InChIKey of ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate?
The InChIKey is AHVFSZPSSWTIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-4-7-13-19(18(23)24-6-3)17(22)20-15-11-9-10-12-16(15)21(19)14-8-5-2/h4-5,9-12H,1-2,6-8,13-14H2,3H3,(H,20,22).
What are the key properties of ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate?
ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 132559515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).