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

C38H36ClNO7 — CID 67581074

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

bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 67581074) has the molecular formula C38H36ClNO7 and a molecular weight of 654.16 g/mol. Its IUPAC name is bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 67581074
• Molecular Formula: C38H36ClNO7
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.22
• IUPAC Name: bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: C[C@H](Cc1ccc2c(c1)OC(C(=O)OCC=Cc1ccccc1)(C(=O)OCC=Cc1ccccc1)O2)NCC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C38H36ClNO7/c1-27(40-26-33(41)31-17-8-18-32(39)25-31)23-30-19-20-34-35(24-30)47-38(46-34,36(42)44-21-9-15-28-11-4-2-5-12-28)37(43)45-22-10-16-29-13-6-3-7-14-29/h2-20,24-25,27,33,40-41H,21-23,26H2,1H3/t27-,33?,38?/m1/s1
• InChIKey: FLXYKQDHSXRSTQ-CQMZFRMSSA-N
• XLogP: 6.57
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	6.57
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 bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?

The IUPAC name of bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 67581074) is bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

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

The canonical SMILES for bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is C[C@H](Cc1ccc2c(c1)OC(C(=O)OCC=Cc1ccccc1)(C(=O)OCC=Cc1ccccc1)O2)NCC(O)c1cccc(Cl)c1.

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

The InChIKey is FLXYKQDHSXRSTQ-CQMZFRMSSA-N. The full InChI is InChI=1S/C38H36ClNO7/c1-27(40-26-33(41)31-17-8-18-32(39)25-31)23-30-19-20-34-35(24-30)47-38(46-34,36(42)44-21-9-15-28-11-4-2-5-12-28)37(43)45-22-10-16-29-13-6-3-7-14-29/h2-20,24-25,27,33,40-41H,21-23,26H2,1H3/t27-,33?,38?/m1/s1.

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

bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 654.16 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 67581074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).