8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium

C20H17NO3 — CID 945337

IUPAC8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1
InChIInChI=1S/C20H17NO3/c1-12-4-6-14(7-5-12)20-19-16-11-15(23-3)8-9-17(16)24-18(19)10-13(2)21(20)22/h4-11H,1-3H3
InChIKeyBWMRZPZVODSGTH-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.51
Rot. Bonds2

About 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium

8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (PubChem CID 945337) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.

Molecular Properties

Compound Name8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
PubChem CID945337
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1
InChIInChI=1S/C20H17NO3/c1-12-4-6-14(7-5-12)20-19-16-11-15(23-3)8-9-17(16)24-18(19)10-13(2)21(20)22/h4-11H,1-3H3
InChIKeyBWMRZPZVODSGTH-UHFFFAOYSA-N
XLogP4.51
TPSA49.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The IUPAC name of 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (CID 945337) is 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.
What is the SMILES notation for 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The canonical SMILES for 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1.
What is the InChIKey of 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The InChIKey is BWMRZPZVODSGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12-4-6-14(7-5-12)20-19-16-11-15(23-3)8-9-17(16)24-18(19)10-13(2)21(20)22/h4-11H,1-3H3.
What are the key properties of 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium has a molecular weight of 319.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-1-(4-methylphenyl)-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is sourced from PubChem (CID 945337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).