[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate

C40H38N2O6 — CID 174536399

About [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate

[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (PubChem CID 174536399) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
• PubChem CID: 174536399
• Molecular Formula: C40H38N2O6
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.27
• IUPAC Name: [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
• SMILES: CC(CNc1ccccc1OC(=O)c1ccccc1)C(=O)Oc1ccccc1OCCCN(Cc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C40H38N2O6/c1-30(28-41-34-22-11-12-23-35(34)47-40(45)33-20-9-4-10-21-33)39(44)48-37-25-14-13-24-36(37)46-27-15-26-42(29-31-16-5-2-6-17-31)38(43)32-18-7-3-8-19-32/h2-14,16-25,30,41H,15,26-29H2,1H3
• InChIKey: QFFOJRXTZFGOHL-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?

The IUPAC name of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (CID 174536399) is [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.

What is the SMILES notation for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?

The canonical SMILES for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is CC(CNc1ccccc1OC(=O)c1ccccc1)C(=O)Oc1ccccc1OCCCN(Cc1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?

The InChIKey is QFFOJRXTZFGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O6/c1-30(28-41-34-22-11-12-23-35(34)47-40(45)33-20-9-4-10-21-33)39(44)48-37-25-14-13-24-36(37)46-27-15-26-42(29-31-16-5-2-6-17-31)38(43)32-18-7-3-8-19-32/h2-14,16-25,30,41H,15,26-29H2,1H3.

What are the key properties of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?

[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate has a molecular weight of 642.75 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is sourced from PubChem (CID 174536399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).