propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C30H29NO6 — CID 108713947

About propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108713947) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108713947
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C(=O)OC(C)C)c2)C1c1cccc(C)c1
• InChI: InChI=1S/C30H29NO6/c1-17(2)37-30(35)21-10-7-11-22(16-21)31-26(20-9-6-8-18(3)14-20)25(28(33)29(31)34)27(32)23-15-19(4)12-13-24(23)36-5/h6-17,26,32H,1-5H3/b27-25+
• InChIKey: CYOATCLMSKFPRM-IMVLJIQESA-N
• XLogP: 5.50
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.50
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 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108713947) is propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C(=O)OC(C)C)c2)C1c1cccc(C)c1.

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

The InChIKey is CYOATCLMSKFPRM-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-17(2)37-30(35)21-10-7-11-22(16-21)31-26(20-9-6-8-18(3)14-20)25(28(33)29(31)34)27(32)23-15-19(4)12-13-24(23)36-5/h6-17,26,32H,1-5H3/b27-25+.

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

propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).