(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H26N2O6 — CID 108702595

About (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702595) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702595
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC
• InChI: InChI=1S/C30H26N2O6/c1-36-23-15-22(16-24(37-2)29(23)38-3)26-25(27(33)21-9-8-19-6-4-5-7-20(19)14-21)28(34)30(35)32(26)17-18-10-12-31-13-11-18/h4-16,26,33H,17H2,1-3H3/b27-25+
• InChIKey: UYVQWLOJGADSCH-IMVLJIQESA-N
• XLogP: 4.88
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.88
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-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702595) is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC.

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

The InChIKey is UYVQWLOJGADSCH-IMVLJIQESA-N. The full InChI is InChI=1S/C30H26N2O6/c1-36-23-15-22(16-24(37-2)29(23)38-3)26-25(27(33)21-9-8-19-6-4-5-7-20(19)14-21)28(34)30(35)32(26)17-18-10-12-31-13-11-18/h4-16,26,33H,17H2,1-3H3/b27-25+.

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

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).