1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C19H16N2O5 — CID 7578713

IUPAC1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C19H16N2O5/c1-3-21-15-6-4-12(8-14(15)20-11(2)18(21)22)19(23)26-13-5-7-16-17(9-13)25-10-24-16/h4-9H,3,10H2,1-2H3
InChIKeyVTNKKPYPSWBVCA-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.67
Rot. Bonds3

About 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 7578713) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID7578713
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C19H16N2O5/c1-3-21-15-6-4-12(8-14(15)20-11(2)18(21)22)19(23)26-13-5-7-16-17(9-13)25-10-24-16/h4-9H,3,10H2,1-2H3
InChIKeyVTNKKPYPSWBVCA-UHFFFAOYSA-N
XLogP2.67
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
2-(4-methoxyphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990928
2-(4-methylphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519097
(3,3-dimethyl-2-oxobutyl) 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990724
quinolin-8-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 39645755
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673807
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519009
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064863
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064857
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8696816
1-ethyl-3-methyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 53058290
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7518959

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 7578713) is 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is VTNKKPYPSWBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-21-15-6-4-12(8-14(15)20-11(2)18(21)22)19(23)26-13-5-7-16-17(9-13)25-10-24-16/h4-9H,3,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 7578713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).