4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

C33H35ClN2O7 — CID 171156855

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (PubChem CID 171156855) has the molecular formula C33H35ClN2O7 and a molecular weight of 607.10 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• PubChem CID: 171156855
• Molecular Formula: C33H35ClN2O7
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.21
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• SMILES: Cl.O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(OCc3ccccc3)c2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H34N2O7.ClH/c36-31(25-10-11-27-28(21-25)41-19-18-40-27)29-30(24-8-4-9-26(20-24)42-22-23-6-2-1-3-7-23)35(33(38)32(29)37)13-5-12-34-14-16-39-17-15-34;/h1-4,6-11,20-21,30,36H,5,12-19,22H2;1H
• InChIKey: CMJJQXJJOBNHJS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (CID 171156855) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is Cl.O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(OCc3ccccc3)c2)C1=C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The InChIKey is CMJJQXJJOBNHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7.ClH/c36-31(25-10-11-27-28(21-25)41-19-18-40-27)29-30(24-8-4-9-26(20-24)42-22-23-6-2-1-3-7-23)35(33(38)32(29)37)13-5-12-34-14-16-39-17-15-34;/h1-4,6-11,20-21,30,36H,5,12-19,22H2;1H.

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride has a molecular weight of 607.10 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 171156855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).