(4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

C32H35NO5 — CID 108719513

About (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719513) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719513
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H35NO5/c1-7-38-24-15-9-21(10-16-24)19-33-28(22-11-13-23(14-12-22)32(3,4)5)27(30(35)31(33)36)29(34)25-18-20(2)8-17-26(25)37-6/h8-18,28,34H,7,19H2,1-6H3/b29-27+
• InChIKey: VHNPKGFROLRGPE-ORIPQNMZSA-N
• XLogP: 6.32
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.32
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 (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108719513) is (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VHNPKGFROLRGPE-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO5/c1-7-38-24-15-9-21(10-16-24)19-33-28(22-11-13-23(14-12-22)32(3,4)5)27(30(35)31(33)36)29(34)25-18-20(2)8-17-26(25)37-6/h8-18,28,34H,7,19H2,1-6H3/b29-27+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).