(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate

C20H18N2O5 — CID 3781386

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1
InChIInChI=1S/C20H18N2O5/c1-3-26-15-10-8-14(9-11-15)20(24)27-12-17-19(13(2)23)22(25)18-7-5-4-6-16(18)21-17/h4-11H,3,12H2,1-2H3
InChIKeyMTYQVLIXKGVNTF-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.83
Rot. Bonds6

About (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate (PubChem CID 3781386) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
PubChem CID3781386
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1
InChIInChI=1S/C20H18N2O5/c1-3-26-15-10-8-14(9-11-15)20(24)27-12-17-19(13(2)23)22(25)18-7-5-4-6-16(18)21-17/h4-11H,3,12H2,1-2H3
InChIKeyMTYQVLIXKGVNTF-UHFFFAOYSA-N
XLogP2.83
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate 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 (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate (CID 3781386) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1.
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate?
The InChIKey is MTYQVLIXKGVNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-26-15-10-8-14(9-11-15)20(24)27-12-17-19(13(2)23)22(25)18-7-5-4-6-16(18)21-17/h4-11H,3,12H2,1-2H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate has a molecular weight of 366.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate is sourced from PubChem (CID 3781386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).