(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C30H32N2O7 — CID 6091631

About (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6091631) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 6091631
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1OC
• InChI: InChI=1S/C30H32N2O7/c1-5-6-14-39-23-12-9-20(15-25(23)38-4)27-26(28(33)21-10-11-22(36-2)24(16-21)37-3)29(34)30(35)32(27)18-19-8-7-13-31-17-19/h7-13,15-17,27,33H,5-6,14,18H2,1-4H3/b28-26+
• InChIKey: SBVGVFAXXSHWQG-BYCLXTJYSA-N
• XLogP: 4.91
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6091631) is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1OC.

What is the InChIKey of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is SBVGVFAXXSHWQG-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-5-6-14-39-23-12-9-20(15-25(23)38-4)27-26(28(33)21-10-11-22(36-2)24(16-21)37-3)29(34)30(35)32(27)18-19-8-7-13-31-17-19/h7-13,15-17,27,33H,5-6,14,18H2,1-4H3/b28-26+.

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 532.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6091631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).