4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

C35H36N2O2 — CID 23514747

About 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (PubChem CID 23514747) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
• PubChem CID: 23514747
• Molecular Formula: C35H36N2O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
• SMILES: Cc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1
• InChI: InChI=1S/C35H36N2O2/c1-26-9-11-27(12-10-26)35(28-13-15-29(16-14-28)36-19-5-2-6-20-36)18-17-32-30-7-3-4-8-31(30)33(25-34(32)39-35)37-21-23-38-24-22-37/h3-4,7-18,25H,2,5-6,19-24H2,1H3
• InChIKey: AQHODPXNFYVYKW-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?

The IUPAC name of 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (CID 23514747) is 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.

What is the SMILES notation for 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?

The canonical SMILES for 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is Cc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1.

What is the InChIKey of 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?

The InChIKey is AQHODPXNFYVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2/c1-26-9-11-27(12-10-26)35(28-13-15-29(16-14-28)36-19-5-2-6-20-36)18-17-32-30-7-3-4-8-31(30)33(25-34(32)39-35)37-21-23-38-24-22-37/h3-4,7-18,25H,2,5-6,19-24H2,1H3.

What are the key properties of 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?

4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine has a molecular weight of 516.69 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 23514747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).