4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile

C23H18N2O4 — CID 156870927

About 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile

4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile (PubChem CID 156870927) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile
• PubChem CID: 156870927
• Molecular Formula: C23H18N2O4
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.13
• IUPAC Name: 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile
• SMILES: Cc1c(OC(c2ccc(C#N)cc2)c2cccc[n+]2[O-])ccc2c1OCCC2=O
• InChI: InChI=1S/C23H18N2O4/c1-15-21(10-9-18-20(26)11-13-28-22(15)18)29-23(19-4-2-3-12-25(19)27)17-7-5-16(14-24)6-8-17/h2-10,12,23H,11,13H2,1H3
• InChIKey: NUMZIRHCNRSBAI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 86.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile?

The IUPAC name of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile (CID 156870927) is 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile.

What is the SMILES notation for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile?

The canonical SMILES for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile is Cc1c(OC(c2ccc(C#N)cc2)c2cccc[n+]2[O-])ccc2c1OCCC2=O.

What is the InChIKey of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile?

The InChIKey is NUMZIRHCNRSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-15-21(10-9-18-20(26)11-13-28-22(15)18)29-23(19-4-2-3-12-25(19)27)17-7-5-16(14-24)6-8-17/h2-10,12,23H,11,13H2,1H3.

What are the key properties of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile?

4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile has a molecular weight of 386.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile is sourced from PubChem (CID 156870927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).