(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

C31H31NO6 — CID 108704384

About (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704384) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704384
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C31H31NO6/c1-4-38-26-18-21(15-16-25(26)37-3)28-27(29(33)22-14-13-19-9-5-6-10-20(19)17-22)30(34)31(35)32(28)23-11-7-8-12-24(23)36-2/h7-8,11-18,28,33H,4-6,9-10H2,1-3H3/b29-27+
• InChIKey: BWZOLFKSSCAOEM-ORIPQNMZSA-N
• XLogP: 5.61
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704384) is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccccc2OC)ccc1OC.

What is the InChIKey of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BWZOLFKSSCAOEM-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-38-26-18-21(15-16-25(26)37-3)28-27(29(33)22-14-13-19-9-5-6-10-20(19)17-22)30(34)31(35)32(28)23-11-7-8-12-24(23)36-2/h7-8,11-18,28,33H,4-6,9-10H2,1-3H3/b29-27+.

What are the key properties of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).