bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C34H48ClNO9 — CID 100937824

About bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 100937824) has the molecular formula C34H48ClNO9 and a molecular weight of 650.21 g/mol. Its IUPAC name is bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 100937824
• Molecular Formula: C34H48ClNO9
• Molecular Weight: 650.21 g/mol
• Exact Mass: 649.30
• IUPAC Name: bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: CCCCCOCCOC(=O)C1(C(=O)OCCOCCCCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1
• InChI: InChI=1S/C34H48ClNO9/c1-4-6-8-15-40-17-19-42-32(38)34(33(39)43-20-18-41-16-9-7-5-2)44-30-14-13-26(22-31(30)45-34)21-25(3)36-24-29(37)27-11-10-12-28(35)23-27/h10-14,22-23,25,29,36-37H,4-9,15-21,24H2,1-3H3/t25-,29+/m1/s1
• InChIKey: RVRUZWGSTMEWPL-IRPSRAIASA-N
• XLogP: 5.56
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.21
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The IUPAC name of bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 100937824) is bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

What is the SMILES notation for bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The canonical SMILES for bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is CCCCCOCCOC(=O)C1(C(=O)OCCOCCCCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1.

What is the InChIKey of bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The InChIKey is RVRUZWGSTMEWPL-IRPSRAIASA-N. The full InChI is InChI=1S/C34H48ClNO9/c1-4-6-8-15-40-17-19-42-32(38)34(33(39)43-20-18-41-16-9-7-5-2)44-30-14-13-26(22-31(30)45-34)21-25(3)36-24-29(37)27-11-10-12-28(35)23-27/h10-14,22-23,25,29,36-37H,4-9,15-21,24H2,1-3H3/t25-,29+/m1/s1.

What are the key properties of bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 650.21 g/mol, XLogP of 5.56, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 100937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).