methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C34H37NO6 — CID 108718002

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

methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108718002) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108718002
• Molecular Formula: C34H37NO6
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C34H37NO6/c1-19(2)25-18-26(20(3)16-27(25)40-7)30(36)28-29(21-12-14-23(15-13-21)34(4,5)6)35(32(38)31(28)37)24-11-9-10-22(17-24)33(39)41-8/h9-19,29,36H,1-8H3/b30-28+
• InChIKey: YFWSOVQVQOPOHY-SJCQXOIGSA-N
• XLogP: 6.84
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.84
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 methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108718002) is methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is YFWSOVQVQOPOHY-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H37NO6/c1-19(2)25-18-26(20(3)16-27(25)40-7)30(36)28-29(21-12-14-23(15-13-21)34(4,5)6)35(32(38)31(28)37)24-11-9-10-22(17-24)33(39)41-8/h9-19,29,36H,1-8H3/b30-28+.

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

methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 555.67 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108718002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).