2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C26H33F3N2O6 — CID 54423210

About 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54423210) has the molecular formula C26H33F3N2O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54423210
• Molecular Formula: C26H33F3N2O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1CC=C(C)CCC(=O)OCCN1CCCC1)C(=O)OC2
• InChI: InChI=1S/C26H33F3N2O6/c1-16(8-10-20(32)36-14-13-31-11-5-6-12-31)7-9-18-22(30(3)25(34)26(27,28)29)21-19(15-37-24(21)33)17(2)23(18)35-4/h7H,5-6,8-15H2,1-4H3
• InChIKey: WCGGVESESQADLD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
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 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54423210) is 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

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

The canonical SMILES for 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1CC=C(C)CCC(=O)OCCN1CCCC1)C(=O)OC2.

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

The InChIKey is WCGGVESESQADLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O6/c1-16(8-10-20(32)36-14-13-31-11-5-6-12-31)7-9-18-22(30(3)25(34)26(27,28)29)21-19(15-37-24(21)33)17(2)23(18)35-4/h7H,5-6,8-15H2,1-4H3.

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

2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 526.55 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54423210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).