5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride

C34H33Cl2NO7 — CID 172837234

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride (PubChem CID 172837234) has the molecular formula C34H33Cl2NO7 and a molecular weight of 638.54 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
• PubChem CID: 172837234
• Molecular Formula: C34H33Cl2NO7
• Molecular Weight: 638.54 g/mol
• Exact Mass: 637.16
• IUPAC Name: 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
• SMILES: CC(Cc1ccc2c(c1)OC(C(=O)O)(C(=O)OCC(c1ccccc1)c1ccccc1)O2)NCC(O)c1cccc(Cl)c1.Cl
• InChI: InChI=1S/C34H32ClNO7.ClH/c1-22(36-20-29(37)26-13-8-14-27(35)19-26)17-23-15-16-30-31(18-23)43-34(42-30,32(38)39)33(40)41-21-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25;/h2-16,18-19,22,28-29,36-37H,17,20-21H2,1H3,(H,38,39);1H
• InChIKey: WHUJQMRNGINRSR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride?

The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride (CID 172837234) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride?

The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride is CC(Cc1ccc2c(c1)OC(C(=O)O)(C(=O)OCC(c1ccccc1)c1ccccc1)O2)NCC(O)c1cccc(Cl)c1.Cl.

What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride?

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

What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride?

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride has a molecular weight of 638.54 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 172837234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).