5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

C21H22F7NO4 — CID 59157205

IUPAC5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F7NO4/c1-13(2)17(30)32-11-5-4-6-12-33-18(31)15-9-7-14(8-10-15)16(29-3)19(22,23)20(24,25)21(26,27)28/h7-10H,1,4-6,11-12H2,2-3H3/b29-16+
InChIKeyDAGINQSSSUSCDE-MUFRIFMGSA-N
MW485.40 g/mol
LogP5.38
Rot. Bonds11

About 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (PubChem CID 59157205) has the molecular formula C21H22F7NO4 and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
PubChem CID59157205
Molecular FormulaC21H22F7NO4
Molecular Weight485.40 g/mol
Exact Mass485.14
IUPAC Name5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F7NO4/c1-13(2)17(30)32-11-5-4-6-12-33-18(31)15-9-7-14(8-10-15)16(29-3)19(22,23)20(24,25)21(26,27)28/h7-10H,1,4-6,11-12H2,2-3H3/b29-16+
InChIKeyDAGINQSSSUSCDE-MUFRIFMGSA-N
XLogP5.38
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (CID 59157205) is 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is C=C(C)C(=O)OCCCCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is DAGINQSSSUSCDE-MUFRIFMGSA-N. The full InChI is InChI=1S/C21H22F7NO4/c1-13(2)17(30)32-11-5-4-6-12-33-18(31)15-9-7-14(8-10-15)16(29-3)19(22,23)20(24,25)21(26,27)28/h7-10H,1,4-6,11-12H2,2-3H3/b29-16+.
What are the key properties of 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 485.40 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)pentyl 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 59157205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).