4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C29H29NO7 — CID 3383798

About 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3383798) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3383798
• Molecular Formula: C29H29NO7
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H29NO7/c1-34-21-12-8-11-19(15-21)26(31)24-25(20-16-22(35-2)28(37-4)23(17-20)36-3)30(29(33)27(24)32)14-13-18-9-6-5-7-10-18/h5-12,15-17,25,31H,13-14H2,1-4H3
• InChIKey: BRXTWMRIQARLPJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 3383798) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cc(OC)c(OC)c(OC)c2)c1.

What is the InChIKey of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BRXTWMRIQARLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-34-21-12-8-11-19(15-21)26(31)24-25(20-16-22(35-2)28(37-4)23(17-20)36-3)30(29(33)27(24)32)14-13-18-9-6-5-7-10-18/h5-12,15-17,25,31H,13-14H2,1-4H3.

What are the key properties of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3383798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).