(4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C26H20ClNO7 — CID 108688734

About (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108688734) has the molecular formula C26H20ClNO7 and a molecular weight of 493.90 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108688734
• Molecular Formula: C26H20ClNO7
• Molecular Weight: 493.90 g/mol
• Exact Mass: 493.09
• IUPAC Name: (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(Cl)c2)cc1O
• InChI: InChI=1S/C26H20ClNO7/c1-33-19-7-5-14(11-18(19)29)23-22(24(30)15-6-8-20-21(12-15)35-10-9-34-20)25(31)26(32)28(23)17-4-2-3-16(27)13-17/h2-8,11-13,23,29-30H,9-10H2,1H3/b24-22-
• InChIKey: BVSHTYZCGZTFDR-GYHWCHFESA-N
• XLogP: 4.45
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.90
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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 (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108688734) is (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(Cl)c2)cc1O.

What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BVSHTYZCGZTFDR-GYHWCHFESA-N. The full InChI is InChI=1S/C26H20ClNO7/c1-33-19-7-5-14(11-18(19)29)23-22(24(30)15-6-8-20-21(12-15)35-10-9-34-20)25(31)26(32)28(23)17-4-2-3-16(27)13-17/h2-8,11-13,23,29-30H,9-10H2,1H3/b24-22-.

What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.90 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).