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

C30H31NO5 — CID 108606369

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

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606369) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606369
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1ccccc1C
• InChI: InChI=1S/C30H31NO5/c1-18(2)23-16-20(14-15-25(23)36-5)28(32)26-27(22-12-8-6-10-19(22)3)31(30(34)29(26)33)17-21-11-7-9-13-24(21)35-4/h6-16,18,27,32H,17H2,1-5H3/b28-26+
• InChIKey: KQVOPTYMHJREBH-BYCLXTJYSA-N
• XLogP: 5.76
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.76
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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606369) is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

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

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

The InChIKey is KQVOPTYMHJREBH-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-18(2)23-16-20(14-15-25(23)36-5)28(32)26-27(22-12-8-6-10-19(22)3)31(30(34)29(26)33)17-21-11-7-9-13-24(21)35-4/h6-16,18,27,32H,17H2,1-5H3/b28-26+.

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

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).