(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H32N2O6 — CID 98382653

About (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98382653) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98382653
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C31H32N2O6/c1-32(2)14-7-15-33-28(22-10-6-11-24(18-22)39-20-21-8-4-3-5-9-21)27(30(35)31(33)36)29(34)23-12-13-25-26(19-23)38-17-16-37-25/h3-6,8-13,18-19,28,34H,7,14-17,20H2,1-2H3/b29-27+/t28-/m0/s1
• InChIKey: JVOAKXUWGRVAGW-TXTDGAROSA-N
• XLogP: 4.41
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 98382653) is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JVOAKXUWGRVAGW-TXTDGAROSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-32(2)14-7-15-33-28(22-10-6-11-24(18-22)39-20-21-8-4-3-5-9-21)27(30(35)31(33)36)29(34)23-12-13-25-26(19-23)38-17-16-37-25/h3-6,8-13,18-19,28,34H,7,14-17,20H2,1-2H3/b29-27+/t28-/m0/s1.

What are the key properties of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).