(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO7 — CID 108671210

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671210) has the molecular formula C29H28ClNO7 and a molecular weight of 538.00 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671210
• Molecular Formula: C29H28ClNO7
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C29H28ClNO7/c1-16(2)38-20-11-6-8-17(12-20)26-25(27(32)21-14-24(37-5)22(30)15-23(21)36-4)28(33)29(34)31(26)18-9-7-10-19(13-18)35-3/h6-16,26,32H,1-5H3/b27-25+
• InChIKey: VOCVIRXVWJQGNZ-IMVLJIQESA-N
• XLogP: 5.78
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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 (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671210) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2cccc(OC(C)C)c2)c1.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VOCVIRXVWJQGNZ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO7/c1-16(2)38-20-11-6-8-17(12-20)26-25(27(32)21-14-24(37-5)22(30)15-23(21)36-4)28(33)29(34)31(26)18-9-7-10-19(13-18)35-3/h6-16,26,32H,1-5H3/b27-25+.

What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.00 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).