methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C29H26N2O7 — CID 108718021

About methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108718021) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108718021
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C29H26N2O7/c1-29(2,3)20-13-11-17(12-14-20)24-23(25(32)18-7-5-10-22(15-18)31(36)37)26(33)27(34)30(24)21-9-6-8-19(16-21)28(35)38-4/h5-16,24,32H,1-4H3/b25-23-
• InChIKey: NACUKAKVZRDEQN-BZZOAKBMSA-N
• XLogP: 5.31
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108718021) is methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is NACUKAKVZRDEQN-BZZOAKBMSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-29(2,3)20-13-11-17(12-14-20)24-23(25(32)18-7-5-10-22(15-18)31(36)37)26(33)27(34)30(24)21-9-6-8-19(16-21)28(35)38-4/h5-16,24,32H,1-4H3/b25-23-.

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

methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 514.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108718021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).