(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid

C26H34F3N3O6 — CID 87248152

About (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid

(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid (PubChem CID 87248152) has the molecular formula C26H34F3N3O6 and a molecular weight of 541.57 g/mol. Its IUPAC name is (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid
• PubChem CID: 87248152
• Molecular Formula: C26H34F3N3O6
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.24
• IUPAC Name: (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid
• SMILES: CCN(C(=O)C(F)(F)F)c1c(C/C=C(\C)CC(CCN2CCNC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C26H34F3N3O6/c1-5-32(25(36)26(27,28)29)21-18(22(37-4)16(3)19-13-38-24(35)20(19)21)7-6-15(2)12-17(23(33)34)8-10-31-11-9-30-14-31/h6,17,30H,5,7-14H2,1-4H3,(H,33,34)/b15-6+
• InChIKey: USDGOBUBLOCZRB-GIDUJCDVSA-N
• XLogP: 3.42
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid?

The IUPAC name of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid (CID 87248152) is (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid.

What is the SMILES notation for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid?

The canonical SMILES for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid is CCN(C(=O)C(F)(F)F)c1c(C/C=C(\C)CC(CCN2CCNC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid?

The InChIKey is USDGOBUBLOCZRB-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H34F3N3O6/c1-5-32(25(36)26(27,28)29)21-18(22(37-4)16(3)19-13-38-24(35)20(19)21)7-6-15(2)12-17(23(33)34)8-10-31-11-9-30-14-31/h6,17,30H,5,7-14H2,1-4H3,(H,33,34)/b15-6+.

What are the key properties of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid?

(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid has a molecular weight of 541.57 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-(2-imidazolidin-1-ylethyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 87248152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).