dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C36H52ClNO7 — CID 139836519

About dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139836519) has the molecular formula C36H52ClNO7 and a molecular weight of 646.27 g/mol. Its IUPAC name is dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 139836519
• Molecular Formula: C36H52ClNO7
• Molecular Weight: 646.27 g/mol
• Exact Mass: 645.34
• IUPAC Name: dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: CCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2cccc(CC(C)NCC(O)c3cccc(Cl)c3)c2O1
• InChI: InChI=1S/C36H52ClNO7/c1-4-6-8-10-12-14-22-42-34(40)36(35(41)43-23-15-13-11-9-7-5-2)44-32-21-17-19-29(33(32)45-36)24-27(3)38-26-31(39)28-18-16-20-30(37)25-28/h16-21,25,27,31,38-39H,4-15,22-24,26H2,1-3H3
• InChIKey: BMTCHUYQYXBPHX-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.27
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The IUPAC name of dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 139836519) is dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

What is the SMILES notation for dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The canonical SMILES for dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is CCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2cccc(CC(C)NCC(O)c3cccc(Cl)c3)c2O1.

What is the InChIKey of dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The InChIKey is BMTCHUYQYXBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52ClNO7/c1-4-6-8-10-12-14-22-42-34(40)36(35(41)43-23-15-13-11-9-7-5-2)44-32-21-17-19-29(33(32)45-36)24-27(3)38-26-31(39)28-18-16-20-30(37)25-28/h16-21,25,27,31,38-39H,4-15,22-24,26H2,1-3H3.

What are the key properties of dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 646.27 g/mol, XLogP of 7.87, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139836519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).