(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C29H37NO8 — CID 108702744

About (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702744) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702744
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H37NO8/c1-7-13-38-21-11-8-10-19(15-21)26(31)24-25(20-16-22(34-4)28(36-6)23(17-20)35-5)30(29(33)27(24)32)12-9-14-37-18(2)3/h8,10-11,15-18,25,31H,7,9,12-14H2,1-6H3/b26-24+
• InChIKey: QFEAXMYLDDAHEB-SHHOIMCASA-N
• XLogP: 4.74
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702744) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1.

What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QFEAXMYLDDAHEB-SHHOIMCASA-N. The full InChI is InChI=1S/C29H37NO8/c1-7-13-38-21-11-8-10-19(15-21)26(31)24-25(20-16-22(34-4)28(36-6)23(17-20)35-5)30(29(33)27(24)32)12-9-14-37-18(2)3/h8,10-11,15-18,25,31H,7,9,12-14H2,1-6H3/b26-24+.

What are the key properties of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.61 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).