methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C31H30ClNO6 — CID 108717894

About methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108717894) has the molecular formula C31H30ClNO6 and a molecular weight of 548.04 g/mol. Its IUPAC name is methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108717894
• Molecular Formula: C31H30ClNO6
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.18
• IUPAC Name: methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H30ClNO6/c1-17-15-22(28(38-5)23(32)16-17)26(34)24-25(18-7-11-20(12-8-18)31(2,3)4)33(29(36)27(24)35)21-13-9-19(10-14-21)30(37)39-6/h7-16,25,34H,1-6H3/b26-24+
• InChIKey: GKEJUMRPINTJLP-SHHOIMCASA-N
• XLogP: 6.37
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.37
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 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108717894) is methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is GKEJUMRPINTJLP-SHHOIMCASA-N. The full InChI is InChI=1S/C31H30ClNO6/c1-17-15-22(28(38-5)23(32)16-17)26(34)24-25(18-7-11-20(12-8-18)31(2,3)4)33(29(36)27(24)35)21-13-9-19(10-14-21)30(37)39-6/h7-16,25,34H,1-6H3/b26-24+.

What are the key properties of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 548.04 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108717894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).