(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108659016

About (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659016) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108659016
• Molecular Formula: C25H22ClNO5
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.12
• IUPAC Name: (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(C)o1
• InChI: InChI=1S/C25H22ClNO5/c1-13-10-14(2)24(31-4)18(11-13)22(28)20-21(19-9-8-15(3)32-19)27(25(30)23(20)29)17-7-5-6-16(26)12-17/h5-12,21,28H,1-4H3/b22-20+
• InChIKey: VCNULYMSPOPGEQ-LSDHQDQOSA-N
• XLogP: 5.49
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	5.49
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)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659016) is (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(C)o1.

What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is VCNULYMSPOPGEQ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-13-10-14(2)24(31-4)18(11-13)22(28)20-21(19-9-8-15(3)32-19)27(25(30)23(20)29)17-7-5-6-16(26)12-17/h5-12,21,28H,1-4H3/b22-20+.

What are the key properties of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).