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

C29H27NO4 — CID 108606538

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

(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606538) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606538
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCC4)C2c2ccccc2C)cc1
• InChI: InChI=1S/C29H27NO4/c1-18-7-3-6-10-24(18)26-25(27(31)21-12-11-19-8-4-5-9-20(19)17-21)28(32)29(33)30(26)22-13-15-23(34-2)16-14-22/h3,6-7,10-17,26,31H,4-5,8-9H2,1-2H3/b27-25+
• InChIKey: RTTDYFZMYVMSPV-IMVLJIQESA-N
• XLogP: 5.51
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606538) is (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCC4)C2c2ccccc2C)cc1.

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

The InChIKey is RTTDYFZMYVMSPV-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO4/c1-18-7-3-6-10-24(18)26-25(27(31)21-12-11-19-8-4-5-9-20(19)17-21)28(32)29(33)30(26)22-13-15-23(34-2)16-14-22/h3,6-7,10-17,26,31H,4-5,8-9H2,1-2H3/b27-25+.

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

(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).