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

C28H24ClNO7 — CID 108690598

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

methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108690598) has the molecular formula C28H24ClNO7 and a molecular weight of 521.95 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108690598
• Molecular Formula: C28H24ClNO7
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.12
• IUPAC Name: methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C28H24ClNO7/c1-15-12-20(26(36-2)21(29)13-15)24(32)22-23(17-8-10-19(31)11-9-17)30(27(34)25(22)33)14-16-4-6-18(7-5-16)28(35)37-3/h4-13,23,31-32H,14H2,1-3H3/b24-22+
• InChIKey: LWXQJQASPYEUKZ-ZNTNEXAZSA-N
• XLogP: 4.77
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108690598) is methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(O)cc2)cc1.

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

The InChIKey is LWXQJQASPYEUKZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H24ClNO7/c1-15-12-20(26(36-2)21(29)13-15)24(32)22-23(17-8-10-19(31)11-9-17)30(27(34)25(22)33)14-16-4-6-18(7-5-16)28(35)37-3/h4-13,23,31-32H,14H2,1-3H3/b24-22+.

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

methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 521.95 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108690598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).