[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C21H18N2O5 — CID 7717024

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2nc1C
InChIInChI=1S/C21H18N2O5/c1-12-13(2)23-17-9-15(3-5-16(17)22-12)21(25)28-11-18(24)14-4-6-19-20(10-14)27-8-7-26-19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyNIWZOVUOWJUPOT-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.06
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 7717024) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID7717024
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2nc1C
InChIInChI=1S/C21H18N2O5/c1-12-13(2)23-17-9-15(3-5-16(17)22-12)21(25)28-11-18(24)14-4-6-19-20(10-14)27-8-7-26-19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyNIWZOVUOWJUPOT-UHFFFAOYSA-N
XLogP3.06
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 7717024) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2nc1C.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is NIWZOVUOWJUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-13(2)23-17-9-15(3-5-16(17)22-12)21(25)28-11-18(24)14-4-6-19-20(10-14)27-8-7-26-19/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 7717024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).