(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

C32H33NO5 — CID 108709146

About (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108709146) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108709146
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C32H33NO5/c1-20(2)19-38-27-15-7-21(8-16-27)18-33-29(23-11-13-26(34)14-12-23)28(31(36)32(33)37)30(35)25-10-9-22-5-3-4-6-24(22)17-25/h7-17,20,29,34-35H,3-6,18-19H2,1-2H3/b30-28-
• InChIKey: BWHJAGASEGQHHG-HYOGKJQXSA-N
• XLogP: 5.93
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (CID 108709146) is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is CC(C)COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is BWHJAGASEGQHHG-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H33NO5/c1-20(2)19-38-27-15-7-21(8-16-27)18-33-29(23-11-13-26(34)14-12-23)28(31(36)32(33)37)30(35)25-10-9-22-5-3-4-6-24(22)17-25/h7-17,20,29,34-35H,3-6,18-19H2,1-2H3/b30-28-.

What are the key properties of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).