(2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate

C30H30F3N3O7 — CID 87284292

About (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate

(2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 87284292) has the molecular formula C30H30F3N3O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 87284292
• Molecular Formula: C30H30F3N3O7
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate
• SMILES: [H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2oc(C)c(C(=O)OC(=O)C(F)(F)F)c2c1
• InChI: InChI=1S/C30H30F3N3O7/c1-7-41-22-10-16-12-36(25(34)17(16)11-18(22)26(38)35-6)13-21(37)15-8-19-23(27(39)43-28(40)30(31,32)33)14(2)42-24(19)20(9-15)29(3,4)5/h8-11,34H,7,12-13H2,1-6H3,(H,35,38)/b34-25+
• InChIKey: SKIIDBLBMYYSIW-YQCHCMBFSA-N
• XLogP: 5.07
• TPSA: 139.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate (CID 87284292) is (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate is [H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2oc(C)c(C(=O)OC(=O)C(F)(F)F)c2c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is SKIIDBLBMYYSIW-YQCHCMBFSA-N. The full InChI is InChI=1S/C30H30F3N3O7/c1-7-41-22-10-16-12-36(25(34)17(16)11-18(22)26(38)35-6)13-21(37)15-8-19-23(27(39)43-28(40)30(31,32)33)14(2)42-24(19)20(9-15)29(3,4)5/h8-11,34H,7,12-13H2,1-6H3,(H,35,38)/b34-25+.

What are the key properties of (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate?

(2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 601.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 7-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 87284292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).