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

C26H19Cl2NO5 — CID 98381288

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

(4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98381288) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98381288
• Molecular Formula: C26H19Cl2NO5
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.06
• IUPAC Name: (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H19Cl2NO5/c27-18-8-6-16(12-19(18)28)23-22(24(30)17-7-9-20-21(13-17)34-11-10-33-20)25(31)26(32)29(23)14-15-4-2-1-3-5-15/h1-9,12-13,23,30H,10-11,14H2/b24-22+/t23-/m0/s1
• InChIKey: VNWUOLBHFDUFTF-AYWGPLOBSA-N
• XLogP: 5.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98381288) is (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VNWUOLBHFDUFTF-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H19Cl2NO5/c27-18-8-6-16(12-19(18)28)23-22(24(30)17-7-9-20-21(13-17)34-11-10-33-20)25(31)26(32)29(23)14-15-4-2-1-3-5-15/h1-9,12-13,23,30H,10-11,14H2/b24-22+/t23-/m0/s1.

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

(4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 496.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).