(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C34H31NO5 — CID 108606405

About (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606405) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606405
• Molecular Formula: C34H31NO5
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.22
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccccc1C
• InChI: InChI=1S/C34H31NO5/c1-22-11-7-9-15-27(22)31-30(33(37)34(38)35(31)20-26-14-8-10-16-29(26)39-3)32(36)25-17-18-28(23(2)19-25)40-21-24-12-5-4-6-13-24/h4-19,31,36H,20-21H2,1-3H3/b32-30+
• InChIKey: QMXLYTKXJPNVPQ-NHQGMKOOSA-N
• XLogP: 6.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	6.51
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 (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606405) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccccc1C.

What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is QMXLYTKXJPNVPQ-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H31NO5/c1-22-11-7-9-15-27(22)31-30(33(37)34(38)35(31)20-26-14-8-10-16-29(26)39-3)32(36)25-17-18-28(23(2)19-25)40-21-24-12-5-4-6-13-24/h4-19,31,36H,20-21H2,1-3H3/b32-30+.

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 533.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).