propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C32H33NO7 — CID 108708582

About propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708582) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108708582
• Molecular Formula: C32H33NO7
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.23
• IUPAC Name: propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccc(O)cc2)ccc1OCC(C)C
• InChI: InChI=1S/C32H33NO7/c1-18(2)17-39-26-14-11-22(15-20(26)5)29(35)27-28(21-9-12-25(34)13-10-21)33(31(37)30(27)36)24-8-6-7-23(16-24)32(38)40-19(3)4/h6-16,18-19,28,34-35H,17H2,1-5H3/b29-27+
• InChIKey: DKAUQJGMQMUBET-ORIPQNMZSA-N
• XLogP: 5.93
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708582) is propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccc(O)cc2)ccc1OCC(C)C.

What is the InChIKey of propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is DKAUQJGMQMUBET-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33NO7/c1-18(2)17-39-26-14-11-22(15-20(26)5)29(35)27-28(21-9-12-25(34)13-10-21)33(31(37)30(27)36)24-8-6-7-23(16-24)32(38)40-19(3)4/h6-16,18-19,28,34-35H,17H2,1-5H3/b29-27+.

What are the key properties of propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).