(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate

C20H22N2O8 — CID 14887016

IUPAC(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1cnc2ccccc2n1
InChIInChI=1S/C20H22N2O8/c1-11(23)27-10-18(28-12(2)24)20(30-14(4)26)19(29-13(3)25)17-9-21-15-7-5-6-8-16(15)22-17/h5-9,18-20H,10H2,1-4H3
InChIKeyCZCMCRIAFRGXRB-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.66
Rot. Bonds8

About (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate

(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate (PubChem CID 14887016) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate.

Molecular Properties

Compound Name(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
PubChem CID14887016
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1cnc2ccccc2n1
InChIInChI=1S/C20H22N2O8/c1-11(23)27-10-18(28-12(2)24)20(30-14(4)26)19(29-13(3)25)17-9-21-15-7-5-6-8-16(15)22-17/h5-9,18-20H,10H2,1-4H3
InChIKeyCZCMCRIAFRGXRB-UHFFFAOYSA-N
XLogP1.66
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate?
The IUPAC name of (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate (CID 14887016) is (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate.
What is the SMILES notation for (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate?
The canonical SMILES for (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1cnc2ccccc2n1.
What is the InChIKey of (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate?
The InChIKey is CZCMCRIAFRGXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-11(23)27-10-18(28-12(2)24)20(30-14(4)26)19(29-13(3)25)17-9-21-15-7-5-6-8-16(15)22-17/h5-9,18-20H,10H2,1-4H3.
What are the key properties of (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate?
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate has a molecular weight of 418.40 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate is sourced from PubChem (CID 14887016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).