(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H27NO6 — CID 108688509

About (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108688509) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108688509
• Molecular Formula: C28H27NO6
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.18
• IUPAC Name: (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(OC)c(O)c2)c1
• InChI: InChI=1S/C28H27NO6/c1-16(2)17-8-11-20(12-9-17)29-25(18-10-13-23(35-4)22(30)15-18)24(27(32)28(29)33)26(31)19-6-5-7-21(14-19)34-3/h5-16,25,30-31H,1-4H3/b26-24-
• InChIKey: QFISKZAHDJSNLG-LCUIJRPUSA-N
• XLogP: 5.16
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.16
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 (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108688509) is (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(OC)c(O)c2)c1.

What is the InChIKey of (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is QFISKZAHDJSNLG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO6/c1-16(2)17-8-11-20(12-9-17)29-25(18-10-13-23(35-4)22(30)15-18)24(27(32)28(29)33)26(31)19-6-5-7-21(14-19)34-3/h5-16,25,30-31H,1-4H3/b26-24-.

What are the key properties of (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).