(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H26N2O7 — CID 6142292

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6142292) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6142292
• Molecular Formula: C27H26N2O7
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C27H26N2O7/c1-33-19-9-5-8-17(11-19)24(30)22-23(18-12-20(34-2)26(36-4)21(13-18)35-3)29(27(32)25(22)31)15-16-7-6-10-28-14-16/h5-14,23,30H,15H2,1-4H3/b24-22-
• InChIKey: YEIALMXFGVKLJU-GYHWCHFESA-N
• XLogP: 3.74
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	3.74
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6142292) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cc(OC)c(OC)c(OC)c2)c1.

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

The InChIKey is YEIALMXFGVKLJU-GYHWCHFESA-N. The full InChI is InChI=1S/C27H26N2O7/c1-33-19-9-5-8-17(11-19)24(30)22-23(18-12-20(34-2)26(36-4)21(13-18)35-3)29(27(32)25(22)31)15-16-7-6-10-28-14-16/h5-14,23,30H,15H2,1-4H3/b24-22-.

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

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6142292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).