11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium

C55H56N2O5P+ — CID 154028001

About 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium

11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium (PubChem CID 154028001) has the molecular formula C55H56N2O5P+ and a molecular weight of 856.04 g/mol. Its IUPAC name is 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium
• PubChem CID: 154028001
• Molecular Formula: C55H56N2O5P+
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.39
• IUPAC Name: 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium
• SMILES: COc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)OCCCCCCCCCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)C(c4ccccc4)C3)cc2c1
• InChI: InChI=1S/C55H56N2O5P/c1-60-46-35-36-53-44(39-46)40-50(55(59)62-53)51-41-52(42-23-13-9-14-24-42)57(56-51)45-33-31-43(32-34-45)54(58)61-37-21-7-5-3-2-4-6-8-22-38-63(47-25-15-10-16-26-47,48-27-17-11-18-28-48)49-29-19-12-20-30-49/h9-20,23-36,39-40,52H,2-8,21-22,37-38,41H2,1H3/q+1
• InChIKey: YFJNZTIFBYONLM-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 81.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium?

The IUPAC name of 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium (CID 154028001) is 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium.

What is the SMILES notation for 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium?

The canonical SMILES for 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium is COc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)OCCCCCCCCCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)C(c4ccccc4)C3)cc2c1.

What is the InChIKey of 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium?

The InChIKey is YFJNZTIFBYONLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N2O5P/c1-60-46-35-36-53-44(39-46)40-50(55(59)62-53)51-41-52(42-23-13-9-14-24-42)57(56-51)45-33-31-43(32-34-45)54(58)61-37-21-7-5-3-2-4-6-8-22-38-63(47-25-15-10-16-26-47,48-27-17-11-18-28-48)49-29-19-12-20-30-49/h9-20,23-36,39-40,52H,2-8,21-22,37-38,41H2,1H3/q+1.

What are the key properties of 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium?

11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium has a molecular weight of 856.04 g/mol, XLogP of 11.82, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium is sourced from PubChem (CID 154028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).