propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO8 — CID 108708541

About propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708541) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108708541
• Molecular Formula: C29H27NO8
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccc(O)cc2)c(OC)c1
• InChI: InChI=1S/C29H27NO8/c1-16(2)38-29(35)18-6-5-7-19(14-18)30-25(17-8-10-20(31)11-9-17)24(27(33)28(30)34)26(32)22-13-12-21(36-3)15-23(22)37-4/h5-16,25,31-32H,1-4H3/b26-24-
• InChIKey: QAXRMXVAXPYFEM-LCUIJRPUSA-N
• XLogP: 4.60
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708541) is propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccc(O)cc2)c(OC)c1.

What is the InChIKey of propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is QAXRMXVAXPYFEM-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27NO8/c1-16(2)38-29(35)18-6-5-7-19(14-18)30-25(17-8-10-20(31)11-9-17)24(27(33)28(30)34)26(32)22-13-12-21(36-3)15-23(22)37-4/h5-16,25,31-32H,1-4H3/b26-24-.

What are the key properties of propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 517.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).