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

C34H32ClNO7 — CID 139836520

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

dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139836520) has the molecular formula C34H32ClNO7 and a molecular weight of 602.08 g/mol. Its IUPAC name is dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 139836520
• Molecular Formula: C34H32ClNO7
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.19
• IUPAC Name: dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: CC(Cc1cccc2c1OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)NCC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C34H32ClNO7/c1-23(36-20-29(37)26-14-8-16-28(35)19-26)18-27-15-9-17-30-31(27)43-34(42-30,32(38)40-21-24-10-4-2-5-11-24)33(39)41-22-25-12-6-3-7-13-25/h2-17,19,23,29,36-37H,18,20-22H2,1H3
• InChIKey: NORJUUJTDNQUAT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 139836520) is dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

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

The canonical SMILES for dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is CC(Cc1cccc2c1OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)NCC(O)c1cccc(Cl)c1.

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

The InChIKey is NORJUUJTDNQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO7/c1-23(36-20-29(37)26-14-8-16-28(35)19-26)18-27-15-9-17-30-31(27)43-34(42-30,32(38)40-21-24-10-4-2-5-11-24)33(39)41-22-25-12-6-3-7-13-25/h2-17,19,23,29,36-37H,18,20-22H2,1H3.

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

dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 602.08 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139836520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).