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

C31H31NO7 — CID 108666729

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

2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108666729) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108666729
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C31H31NO7/c1-3-4-5-17-39-24-15-11-21(12-16-24)29(35)27-28(22-7-6-8-25(19-22)38-2)32(31(37)30(27)36)23-13-9-20(10-14-23)18-26(33)34/h6-16,19,28,35H,3-5,17-18H2,1-2H3,(H,33,34)/b29-27-
• InChIKey: QKKYFRLSTGSTLN-OHYPFYFLSA-N
• XLogP: 5.52
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.52
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': 'Aliphatic_long_chain', '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-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108666729) is 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is QKKYFRLSTGSTLN-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO7/c1-3-4-5-17-39-24-15-11-21(12-16-24)29(35)27-28(22-7-6-8-25(19-22)38-2)32(31(37)30(27)36)23-13-9-20(10-14-23)18-26(33)34/h6-16,19,28,35H,3-5,17-18H2,1-2H3,(H,33,34)/b29-27-.

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

2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 529.59 g/mol, XLogP of 5.52, 11 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-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108666729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).