(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C37H37NO5 — CID 108717357

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108717357) has the molecular formula C37H37NO5 and a molecular weight of 575.71 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108717357
• Molecular Formula: C37H37NO5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.27
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H37NO5/c1-24-21-27(17-20-30(24)43-23-25-11-7-6-8-12-25)34(39)32-33(26-15-18-29(19-16-26)37(2,3)4)38(36(41)35(32)40)22-28-13-9-10-14-31(28)42-5/h6-21,33,39H,22-23H2,1-5H3/b34-32-
• InChIKey: HTPFGPZCXIRZFW-YJKCNMNRSA-N
• XLogP: 7.50
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	7.50
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)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108717357) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is HTPFGPZCXIRZFW-YJKCNMNRSA-N. The full InChI is InChI=1S/C37H37NO5/c1-24-21-27(17-20-30(24)43-23-25-11-7-6-8-12-25)34(39)32-33(26-15-18-29(19-16-26)37(2,3)4)38(36(41)35(32)40)22-28-13-9-10-14-31(28)42-5/h6-21,33,39H,22-23H2,1-5H3/b34-32-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 575.71 g/mol, XLogP of 7.50, 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)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).