(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

C21H22F7NO4 — CID 59157222

IUPAC(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCC(C)CCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F7NO4/c1-4-16(30)33-12-13(2)6-5-11-32-18(31)15-9-7-14(8-10-15)17(29-3)19(22,23)20(24,25)21(26,27)28/h4,7-10,13H,1,5-6,11-12H2,2-3H3/b29-17+
InChIKeyYODVRDZFLDMFOU-STBIYBPSSA-N
MW485.40 g/mol
LogP5.24
Rot. Bonds11

About (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (PubChem CID 59157222) has the molecular formula C21H22F7NO4 and a molecular weight of 485.40 g/mol. Its IUPAC name is (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Name(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
PubChem CID59157222
Molecular FormulaC21H22F7NO4
Molecular Weight485.40 g/mol
Exact Mass485.14
IUPAC Name(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCC(C)CCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F7NO4/c1-4-16(30)33-12-13(2)6-5-11-32-18(31)15-9-7-14(8-10-15)17(29-3)19(22,23)20(24,25)21(26,27)28/h4,7-10,13H,1,5-6,11-12H2,2-3H3/b29-17+
InChIKeyYODVRDZFLDMFOU-STBIYBPSSA-N
XLogP5.24
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 ≤ 55.24
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 (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (CID 59157222) is (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is C=CC(=O)OCC(C)CCCOC(=O)c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is YODVRDZFLDMFOU-STBIYBPSSA-N. The full InChI is InChI=1S/C21H22F7NO4/c1-4-16(30)33-12-13(2)6-5-11-32-18(31)15-9-7-14(8-10-15)17(29-3)19(22,23)20(24,25)21(26,27)28/h4,7-10,13H,1,5-6,11-12H2,2-3H3/b29-17+.
What are the key properties of (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
(4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 485.40 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-prop-2-enoyloxypentyl) 4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 59157222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).