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

C18H12ClNO3 — CID 45035488

IUPAC1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1
InChIInChI=1S/C18H12ClNO3/c1-22-13-6-7-15-14(10-13)17-16(23-15)8-9-20(21)18(17)11-2-4-12(19)5-3-11/h2-10H,1H3
InChIKeyVHMVCESIQLSKER-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.55
Rot. Bonds2

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

1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (PubChem CID 45035488) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
PubChem CID45035488
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1
InChIInChI=1S/C18H12ClNO3/c1-22-13-6-7-15-14(10-13)17-16(23-15)8-9-20(21)18(17)11-2-4-12(19)5-3-11/h2-10H,1H3
InChIKeyVHMVCESIQLSKER-UHFFFAOYSA-N
XLogP4.55
TPSA49.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.55
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 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The IUPAC name of 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (CID 45035488) is 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The canonical SMILES for 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is COc1ccc2oc3cc[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1.
What is the InChIKey of 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The InChIKey is VHMVCESIQLSKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-22-13-6-7-15-14(10-13)17-16(23-15)8-9-20(21)18(17)11-2-4-12(19)5-3-11/h2-10H,1H3.
What are the key properties of 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium has a molecular weight of 325.75 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-8-methoxy-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is sourced from PubChem (CID 45035488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).