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

C29H29NO5 — CID 108695071

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

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108695071) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108695071
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C29H29NO5/c1-18(2)19-12-14-20(15-13-19)26-25(27(31)21-9-7-10-23(16-21)34-3)28(32)29(33)30(26)17-22-8-5-6-11-24(22)35-4/h5-16,18,26,31H,17H2,1-4H3/b27-25-
• InChIKey: JTBWNHRWDULXRB-RFBIWTDZSA-N
• XLogP: 5.45
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.45
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-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108695071) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(C(C)C)cc2)c1.

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

The InChIKey is JTBWNHRWDULXRB-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO5/c1-18(2)19-12-14-20(15-13-19)26-25(27(31)21-9-7-10-23(16-21)34-3)28(32)29(33)30(26)17-22-8-5-6-11-24(22)35-4/h5-16,18,26,31H,17H2,1-4H3/b27-25-.

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

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).