(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H24ClNO6 — CID 108676487

About (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108676487) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108676487
• Molecular Formula: C27H24ClNO6
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.13
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)c(OC)cc3C)C2c2ccc(O)c(Cl)c2)c1
• InChI: InChI=1S/C27H24ClNO6/c1-14-11-22(35-4)15(2)10-19(14)25(31)23-24(16-8-9-21(30)20(28)12-16)29(27(33)26(23)32)17-6-5-7-18(13-17)34-3/h5-13,24,30-31H,1-4H3/b25-23+
• InChIKey: ALFVEKWDYUNISX-WJTDDFOZSA-N
• XLogP: 5.31
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108676487) is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)c(OC)cc3C)C2c2ccc(O)c(Cl)c2)c1.

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

The InChIKey is ALFVEKWDYUNISX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-14-11-22(35-4)15(2)10-19(14)25(31)23-24(16-8-9-21(30)20(28)12-16)29(27(33)26(23)32)17-6-5-7-18(13-17)34-3/h5-13,24,30-31H,1-4H3/b25-23+.

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.94 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).