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

C31H29NO6 — CID 108713880

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

propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108713880) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108713880
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C(=O)OC(C)C)cc2)c1
• InChI: InChI=1S/C31H29NO6/c1-17(2)37-31(36)20-8-11-24(12-9-20)32-27(21-7-5-6-18(3)14-21)26(29(34)30(32)35)28(33)22-10-13-25-23(16-22)15-19(4)38-25/h5-14,16-17,19,27,33H,15H2,1-4H3/b28-26-
• InChIKey: JEQPKVMDGUBCBS-SGEDCAFJSA-N
• XLogP: 5.51
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.51
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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108713880) is propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C(=O)OC(C)C)cc2)c1.

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

The InChIKey is JEQPKVMDGUBCBS-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H29NO6/c1-17(2)37-31(36)20-8-11-24(12-9-20)32-27(21-7-5-6-18(3)14-21)26(29(34)30(32)35)28(33)22-10-13-25-23(16-22)15-19(4)38-25/h5-14,16-17,19,27,33H,15H2,1-4H3/b28-26-.

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

propan-2-yl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 511.57 g/mol, XLogP of 5.51, 5 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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108713880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).