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

C30H31NO5 — CID 108577608

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

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577608) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108577608
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2c2cc(C)ccc2C)c1
• InChI: InChI=1S/C30H31NO5/c1-17(2)23-16-21(12-13-25(23)36-6)28(32)26-27(20-8-7-9-22(15-20)35-5)31(30(34)29(26)33)24-14-18(3)10-11-19(24)4/h7-17,27,32H,1-6H3/b28-26-
• InChIKey: RBHISTBNUVHDPJ-SGEDCAFJSA-N
• XLogP: 6.07
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.07
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)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577608) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2c2cc(C)ccc2C)c1.

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

The InChIKey is RBHISTBNUVHDPJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO5/c1-17(2)23-16-21(12-13-25(23)36-6)28(32)26-27(20-8-7-9-22(15-20)35-5)31(30(34)29(26)33)24-14-18(3)10-11-19(24)4/h7-17,27,32H,1-6H3/b28-26-.

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

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).