methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate

C18H15NO4 — CID 67974256

IUPACmethyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc(OC)cc3[n+]([O-])c2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-7-14-9-15(11-19(21)17(14)10-16)12-3-5-13(6-4-12)18(20)23-2/h3-11H,1-2H3
InChIKeyPAZRCXRVFMUXQM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.94
Rot. Bonds3

About methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate

methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate (PubChem CID 67974256) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
PubChem CID67974256
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc(OC)cc3[n+]([O-])c2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-7-14-9-15(11-19(21)17(14)10-16)12-3-5-13(6-4-12)18(20)23-2/h3-11H,1-2H3
InChIKeyPAZRCXRVFMUXQM-UHFFFAOYSA-N
XLogP2.94
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate 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 methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate?
The IUPAC name of methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate (CID 67974256) is methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate.
What is the SMILES notation for methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate?
The canonical SMILES for methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate is COC(=O)c1ccc(-c2cc3ccc(OC)cc3[n+]([O-])c2)cc1.
What is the InChIKey of methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate?
The InChIKey is PAZRCXRVFMUXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-8-7-14-9-15(11-19(21)17(14)10-16)12-3-5-13(6-4-12)18(20)23-2/h3-11H,1-2H3.
What are the key properties of methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate?
methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate has a molecular weight of 309.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate is sourced from PubChem (CID 67974256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).