(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C30H31NO7 — CID 108699063

About (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108699063) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108699063
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1
• InChI: InChI=1S/C30H31NO7/c1-18(2)17-38-21-11-9-20(10-12-21)31-27(19-7-6-8-22(15-19)35-3)26(29(33)30(31)34)28(32)24-14-13-23(36-4)16-25(24)37-5/h6-16,18,27,32H,17H2,1-5H3/b28-26-
• InChIKey: YJGOUFMQYWVNHC-SGEDCAFJSA-N
• XLogP: 5.37
• 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	517.58
LogP ≤ 5	5.37
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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108699063) is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1.

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

The InChIKey is YJGOUFMQYWVNHC-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO7/c1-18(2)17-38-21-11-9-20(10-12-21)31-27(19-7-6-8-22(15-19)35-3)26(29(33)30(31)34)28(32)24-14-13-23(36-4)16-25(24)37-5/h6-16,18,27,32H,17H2,1-5H3/b28-26-.

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

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).