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

C31H31NO7 — CID 108688252

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

[3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688252) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688252
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2cccc(OC(C)=O)c2)cc1
• InChI: InChI=1S/C31H31NO7/c1-4-5-6-18-38-25-14-10-21(11-15-25)29(34)27-28(22-8-7-9-26(19-22)39-20(2)33)32(31(36)30(27)35)23-12-16-24(37-3)17-13-23/h7-17,19,28,34H,4-6,18H2,1-3H3/b29-27-
• InChIKey: UXQYHPXUMDHUHE-OHYPFYFLSA-N
• XLogP: 5.82
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688252) is [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

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

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

The InChIKey is UXQYHPXUMDHUHE-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO7/c1-4-5-6-18-38-25-14-10-21(11-15-25)29(34)27-28(22-8-7-9-26(19-22)39-20(2)33)32(31(36)30(27)35)23-12-16-24(37-3)17-13-23/h7-17,19,28,34H,4-6,18H2,1-3H3/b29-27-.

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

[3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 529.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).