4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one

C23H19NO3 — CID 15499942

IUPAC4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one
SMILESCCOC1=CC(c2ccccc2)(c2ccccc2)[N+]([O-])=C2C=CC(=O)C=C12
InChIInChI=1S/C23H19NO3/c1-2-27-22-16-23(17-9-5-3-6-10-17,18-11-7-4-8-12-18)24(26)21-14-13-19(25)15-20(21)22/h3-16H,2H2,1H3
InChIKeyPMUPMQJXOMZIHY-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.88
Rot. Bonds4

About 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one

4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one (PubChem CID 15499942) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one.

Molecular Properties

Compound Name4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one
PubChem CID15499942
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one
SMILESCCOC1=CC(c2ccccc2)(c2ccccc2)[N+]([O-])=C2C=CC(=O)C=C12
InChIInChI=1S/C23H19NO3/c1-2-27-22-16-23(17-9-5-3-6-10-17,18-11-7-4-8-12-18)24(26)21-14-13-19(25)15-20(21)22/h3-16H,2H2,1H3
InChIKeyPMUPMQJXOMZIHY-UHFFFAOYSA-N
XLogP3.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one?
The IUPAC name of 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one (CID 15499942) is 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one.
What is the SMILES notation for 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one?
The canonical SMILES for 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one is CCOC1=CC(c2ccccc2)(c2ccccc2)[N+]([O-])=C2C=CC(=O)C=C12.
What is the InChIKey of 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one?
The InChIKey is PMUPMQJXOMZIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-2-27-22-16-23(17-9-5-3-6-10-17,18-11-7-4-8-12-18)24(26)21-14-13-19(25)15-20(21)22/h3-16H,2H2,1H3.
What are the key properties of 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one?
4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one has a molecular weight of 357.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-oxido-2,2-diphenylquinolin-1-ium-6-one is sourced from PubChem (CID 15499942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).