(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108695040

About (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108695040) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108695040
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H33NO5/c1-19(2)21-13-15-22(16-14-21)28-27(29(33)23-10-8-11-25(17-23)37-20(3)4)30(34)31(35)32(28)18-24-9-6-7-12-26(24)36-5/h6-17,19-20,28,33H,18H2,1-5H3/b29-27-
• InChIKey: LAKQKRGTLCPPFT-OHYPFYFLSA-N
• XLogP: 6.23
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
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)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108695040) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is LAKQKRGTLCPPFT-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO5/c1-19(2)21-13-15-22(16-14-21)28-27(29(33)23-10-8-11-25(17-23)37-20(3)4)30(34)31(35)32(28)18-24-9-6-7-12-26(24)36-5/h6-17,19-20,28,33H,18H2,1-5H3/b29-27-.

What are the key properties of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).