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

C33H35NO6 — CID 108713875

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

propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108713875) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108713875
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C(=O)OC(C)C)cc2)c1
• InChI: InChI=1S/C33H35NO6/c1-19(2)18-39-27-15-12-25(17-22(27)6)30(35)28-29(24-9-7-8-21(5)16-24)34(32(37)31(28)36)26-13-10-23(11-14-26)33(38)40-20(3)4/h7-17,19-20,29,35H,18H2,1-6H3/b30-28-
• InChIKey: JYVUPYCEEVWJRC-HYOGKJQXSA-N
• XLogP: 6.53
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
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 propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108713875) is propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is Cc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C(=O)OC(C)C)cc2)c1.

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

The InChIKey is JYVUPYCEEVWJRC-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H35NO6/c1-19(2)18-39-27-15-12-25(17-22(27)6)30(35)28-29(24-9-7-8-21(5)16-24)34(32(37)31(28)36)26-13-10-23(11-14-26)33(38)40-20(3)4/h7-17,19-20,29,35H,18H2,1-6H3/b30-28-.

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

propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 541.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108713875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).