(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C33H37NO8 — CID 108701854

About (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701854) has the molecular formula C33H37NO8 and a molecular weight of 575.66 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701854
• Molecular Formula: C33H37NO8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.25
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCOC(C)C)cc(OC)c1OC
• InChI: InChI=1S/C33H37NO8/c1-20(2)41-15-14-34-29(24-17-26(38-4)32(40-6)27(18-24)39-5)28(31(36)33(34)37)30(35)23-12-13-25(21(3)16-23)42-19-22-10-8-7-9-11-22/h7-13,16-18,20,29,35H,14-15,19H2,1-6H3/b30-28+
• InChIKey: BOCRPIPIPMOKMQ-SJCQXOIGSA-N
• XLogP: 5.45
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.45
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': '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-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701854) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCOC(C)C)cc(OC)c1OC.

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

The InChIKey is BOCRPIPIPMOKMQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H37NO8/c1-20(2)41-15-14-34-29(24-17-26(38-4)32(40-6)27(18-24)39-5)28(31(36)33(34)37)30(35)23-12-13-25(21(3)16-23)42-19-22-10-8-7-9-11-22/h7-13,16-18,20,29,35H,14-15,19H2,1-6H3/b30-28+.

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 575.66 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).