(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C33H37NO5 — CID 108719773

About (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719773) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719773
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C33H37NO5/c1-7-38-27-10-8-9-22(19-27)20-34-29(23-11-15-25(16-12-23)33(4,5)6)28(31(36)32(34)37)30(35)24-13-17-26(18-14-24)39-21(2)3/h8-19,21,29,35H,7,20H2,1-6H3/b30-28-
• InChIKey: PUDWRWXRSZKJCX-HYOGKJQXSA-N
• XLogP: 6.79
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.79
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 (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108719773) is (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is PUDWRWXRSZKJCX-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H37NO5/c1-7-38-27-10-8-9-22(19-27)20-34-29(23-11-15-25(16-12-23)33(4,5)6)28(31(36)32(34)37)30(35)24-13-17-26(18-14-24)39-21(2)3/h8-19,21,29,35H,7,20H2,1-6H3/b30-28-.

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

(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 527.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).