(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C31H27NO6 — CID 108715587

About (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108715587) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108715587
• Molecular Formula: C31H27NO6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccc2OC)ccc1O
• InChI: InChI=1S/C31H27NO6/c1-3-38-26-17-20(15-16-24(26)33)28-27(29(34)23-13-8-11-19-9-4-6-12-22(19)23)30(35)31(36)32(28)18-21-10-5-7-14-25(21)37-2/h4-17,28,33-34H,3,18H2,1-2H3/b29-27+
• InChIKey: QNKLXFJJAAHALV-ORIPQNMZSA-N
• XLogP: 5.57
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108715587) is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccc2OC)ccc1O.

What is the InChIKey of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is QNKLXFJJAAHALV-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H27NO6/c1-3-38-26-17-20(15-16-24(26)33)28-27(29(34)23-13-8-11-19-9-4-6-12-22(19)23)30(35)31(36)32(28)18-21-10-5-7-14-25(21)37-2/h4-17,28,33-34H,3,18H2,1-2H3/b29-27+.

What are the key properties of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 509.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).