methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C20H17FN2O6 — CID 2020047

IUPACmethyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccccc3F)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C20H17FN2O6/c1-3-28-12-8-9-15-17(10-12)23(26)18(20(25)27-2)16(22-15)11-29-19(24)13-6-4-5-7-14(13)21/h4-10H,3,11H2,1-2H3
InChIKeyNPMOUAOZHFMRNX-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.55
Rot. Bonds6

About methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 2020047) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID2020047
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Namemethyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccccc3F)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C20H17FN2O6/c1-3-28-12-8-9-15-17(10-12)23(26)18(20(25)27-2)16(22-15)11-29-19(24)13-6-4-5-7-14(13)21/h4-10H,3,11H2,1-2H3
InChIKeyNPMOUAOZHFMRNX-UHFFFAOYSA-N
XLogP2.55
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 2020047) is methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOc1ccc2nc(COC(=O)c3ccccc3F)c(C(=O)OC)[n+]([O-])c2c1.
What is the InChIKey of methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is NPMOUAOZHFMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6/c1-3-28-12-8-9-15-17(10-12)23(26)18(20(25)27-2)16(22-15)11-29-19(24)13-6-4-5-7-14(13)21/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 2020047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).