ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C30H27NO7 — CID 108708239

About ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108708239) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108708239
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C30H27NO7/c1-3-37-30(36)20-6-4-18(5-7-20)16-31-26(19-8-11-23(32)12-9-19)25(28(34)29(31)35)27(33)21-10-13-24-22(15-21)14-17(2)38-24/h4-13,15,17,26,32-33H,3,14,16H2,1-2H3/b27-25-
• InChIKey: DVJHYGFISPSOKD-RFBIWTDZSA-N
• XLogP: 4.51
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.51
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 ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108708239) is ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccc(O)cc2)cc1.

What is the InChIKey of ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The InChIKey is DVJHYGFISPSOKD-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H27NO7/c1-3-37-30(36)20-6-4-18(5-7-20)16-31-26(19-8-11-23(32)12-9-19)25(28(34)29(31)35)27(33)21-10-13-24-22(15-21)14-17(2)38-24/h4-13,15,17,26,32-33H,3,14,16H2,1-2H3/b27-25-.

What are the key properties of ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108708239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).