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

C31H29NO6 — CID 108713706

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

ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108713706) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108713706
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H29NO6/c1-4-37-26(33)16-20-8-11-24(12-9-20)32-28(21-7-5-6-18(2)14-21)27(30(35)31(32)36)29(34)22-10-13-25-23(17-22)15-19(3)38-25/h5-14,17,19,28,34H,4,15-16H2,1-3H3/b29-27-
• InChIKey: VXYPICHKGZEGCB-OHYPFYFLSA-N
• XLogP: 5.05
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.05
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 ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108713706) is ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(C)c2)cc1.

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

The InChIKey is VXYPICHKGZEGCB-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H29NO6/c1-4-37-26(33)16-20-8-11-24(12-9-20)32-28(21-7-5-6-18(2)14-21)27(30(35)31(32)36)29(34)22-10-13-25-23(17-22)15-19(3)38-25/h5-14,17,19,28,34H,4,15-16H2,1-3H3/b29-27-.

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

ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 511.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108713706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).