ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C19H15FN2O5 — CID 2047498

IUPACethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H15FN2O5/c1-2-26-19(24)17-15(21-14-9-5-6-10-16(14)22(17)25)11-27-18(23)12-7-3-4-8-13(12)20/h3-10H,2,11H2,1H3
InChIKeyIYUZWQDBWSLTHM-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 2047498) has the molecular formula C19H15FN2O5 and a molecular weight of 370.34 g/mol. Its IUPAC name is ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID2047498
Molecular FormulaC19H15FN2O5
Molecular Weight370.34 g/mol
Exact Mass370.10
IUPAC Nameethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C19H15FN2O5/c1-2-26-19(24)17-15(21-14-9-5-6-10-16(14)22(17)25)11-27-18(23)12-7-3-4-8-13(12)20/h3-10H,2,11H2,1H3
InChIKeyIYUZWQDBWSLTHM-UHFFFAOYSA-N
XLogP2.54
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.54
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 ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate 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 ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 2047498) is ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(COC(=O)c2ccccc2F)nc2ccccc2[n+]1[O-].
What is the InChIKey of ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is IYUZWQDBWSLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5/c1-2-26-19(24)17-15(21-14-9-5-6-10-16(14)22(17)25)11-27-18(23)12-7-3-4-8-13(12)20/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 370.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 2047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).