methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

C21H22F7N3O5 — CID 19160927

About methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 19160927) has the molecular formula C21H22F7N3O5 and a molecular weight of 529.41 g/mol. Its IUPAC name is methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
• PubChem CID: 19160927
• Molecular Formula: C21H22F7N3O5
• Molecular Weight: 529.41 g/mol
• Exact Mass: 529.14
• IUPAC Name: methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC3)CC1
• InChI: InChI=1S/C21H22F7N3O5/c1-10-14-12(29-30-18(34)19(22,23)20(24,25)21(26,27)28)4-3-5-13(14)36-15(10)16(32)31-8-6-11(7-9-31)17(33)35-2/h11H,3-9H2,1-2H3,(H,30,34)/b29-12+
• InChIKey: SDIMRWYGAGXQNQ-XKJRVUDJSA-N
• XLogP: 3.60
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (CID 19160927) is methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC3)CC1.

What is the InChIKey of methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?

The InChIKey is SDIMRWYGAGXQNQ-XKJRVUDJSA-N. The full InChI is InChI=1S/C21H22F7N3O5/c1-10-14-12(29-30-18(34)19(22,23)20(24,25)21(26,27)28)4-3-5-13(14)36-15(10)16(32)31-8-6-11(7-9-31)17(33)35-2/h11H,3-9H2,1-2H3,(H,30,34)/b29-12+.

What are the key properties of methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?

methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 529.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19160927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).