2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C34H29NO7 — CID 108666746

About 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108666746) has the molecular formula C34H29NO7 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108666746
• Molecular Formula: C34H29NO7
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1
• InChI: InChI=1S/C34H29NO7/c1-21-17-25(13-16-28(21)42-20-23-7-4-3-5-8-23)32(38)30-31(24-9-6-10-27(19-24)41-2)35(34(40)33(30)39)26-14-11-22(12-15-26)18-29(36)37/h3-17,19,31,38H,18,20H2,1-2H3,(H,36,37)/b32-30-
• InChIKey: OJJSHWWXWBAZGE-GCUVURNUSA-N
• XLogP: 5.84
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.84
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 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108666746) is 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1cccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1.

What is the InChIKey of 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is OJJSHWWXWBAZGE-GCUVURNUSA-N. The full InChI is InChI=1S/C34H29NO7/c1-21-17-25(13-16-28(21)42-20-23-7-4-3-5-8-23)32(38)30-31(24-9-6-10-27(19-24)41-2)35(34(40)33(30)39)26-14-11-22(12-15-26)18-29(36)37/h3-17,19,31,38H,18,20H2,1-2H3,(H,36,37)/b32-30-.

What are the key properties of 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 563.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).