(4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C31H33NO6 — CID 108716786

About (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108716786) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108716786
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2Cc2cc(C)ccc2C)ccc1O
• InChI: InChI=1S/C31H33NO6/c1-7-38-25-15-21(10-11-24(25)33)27-26(28(34)23-14-18(3)12-20(5)30(23)37-6)29(35)31(36)32(27)16-22-13-17(2)8-9-19(22)4/h8-15,27,33-34H,7,16H2,1-6H3/b28-26+
• InChIKey: RYIPZHQBSAMPAC-BYCLXTJYSA-N
• XLogP: 5.66
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108716786) is (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2Cc2cc(C)ccc2C)ccc1O.

What is the InChIKey of (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is RYIPZHQBSAMPAC-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-7-38-25-15-21(10-11-24(25)33)27-26(28(34)23-14-18(3)12-20(5)30(23)37-6)29(35)31(36)32(27)16-22-13-17(2)8-9-19(22)4/h8-15,27,33-34H,7,16H2,1-6H3/b28-26+.

What are the key properties of (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).