2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

C17H14F7NO4 — CID 59157229

IUPAC2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H14F7NO4/c1-3-12(26)28-7-8-29-14(27)11-6-4-5-10(9-11)13(25-2)15(18,19)16(20,21)17(22,23)24/h3-6,9H,1,7-8H2,2H3/b25-13+
InChIKeyCYRBAZVRTZMADW-DHRITJCHSA-N
MW429.29 g/mol
LogP3.82
Rot. Bonds8

About 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate

2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (PubChem CID 59157229) has the molecular formula C17H14F7NO4 and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
PubChem CID59157229
Molecular FormulaC17H14F7NO4
Molecular Weight429.29 g/mol
Exact Mass429.08
IUPAC Name2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H14F7NO4/c1-3-12(26)28-7-8-29-14(27)11-6-4-5-10(9-11)13(25-2)15(18,19)16(20,21)17(22,23)24/h3-6,9H,1,7-8H2,2H3/b25-13+
InChIKeyCYRBAZVRTZMADW-DHRITJCHSA-N
XLogP3.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.82
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 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate (CID 59157229) is 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is C=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is CYRBAZVRTZMADW-DHRITJCHSA-N. The full InChI is InChI=1S/C17H14F7NO4/c1-3-12(26)28-7-8-29-14(27)11-6-4-5-10(9-11)13(25-2)15(18,19)16(20,21)17(22,23)24/h3-6,9H,1,7-8H2,2H3/b25-13+.
What are the key properties of 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate?
2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 429.29 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 59157229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).