(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO7 — CID 108699750

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108699750) has the molecular formula C29H28ClNO7 and a molecular weight of 538.00 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108699750
• Molecular Formula: C29H28ClNO7
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2cccc(OC)c2)ccc1Cl
• InChI: InChI=1S/C29H28ClNO7/c1-5-38-23-15-19(10-11-21(23)30)27(32)25-26(18-7-6-8-20(14-18)35-2)31(29(34)28(25)33)16-17-9-12-22(36-3)24(13-17)37-4/h6-15,26,32H,5,16H2,1-4H3/b27-25-
• InChIKey: OMDMRZKFJOTVIS-RFBIWTDZSA-N
• XLogP: 5.39
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.39
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 (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108699750) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2cccc(OC)c2)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is OMDMRZKFJOTVIS-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO7/c1-5-38-23-15-19(10-11-21(23)30)27(32)25-26(18-7-6-8-20(14-18)35-2)31(29(34)28(25)33)16-17-9-12-22(36-3)24(13-17)37-4/h6-15,26,32H,5,16H2,1-4H3/b27-25-.

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

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.00 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108699750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).