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

C36H36N2O6 — CID 174536420

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

[2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (PubChem CID 174536420) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
• PubChem CID: 174536420
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
• SMILES: C=CC(=O)N(CCCOc1ccccc1OC(=O)C(C)CNc1ccccc1OC(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H36N2O6/c1-3-34(39)38(26-28-15-6-4-7-16-28)23-14-24-42-32-21-12-13-22-33(32)44-35(40)27(2)25-37-30-19-10-11-20-31(30)43-36(41)29-17-8-5-9-18-29/h3-13,15-22,27,37H,1,14,23-26H2,2H3
• InChIKey: FXOZRSHZBWJEOL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (CID 174536420) is [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.

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

The canonical SMILES for [2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is C=CC(=O)N(CCCOc1ccccc1OC(=O)C(C)CNc1ccccc1OC(=O)c1ccccc1)Cc1ccccc1.

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

The InChIKey is FXOZRSHZBWJEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-3-34(39)38(26-28-15-6-4-7-16-28)23-14-24-42-32-21-12-13-22-33(32)44-35(40)27(2)25-37-30-19-10-11-20-31(30)43-36(41)29-17-8-5-9-18-29/h3-13,15-22,27,37H,1,14,23-26H2,2H3.

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

[2-[[3-[2-[3-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate has a molecular weight of 592.69 g/mol, XLogP of 6.54, 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-[benzyl(prop-2-enoyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is sourced from PubChem (CID 174536420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).