2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate

C13H11F5O2 — CID 88744529

IUPAC2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H11F5O2/c1-5(2)13(19)20-4-6(3)7-8(14)10(16)12(18)11(17)9(7)15/h6H,1,4H2,2-3H3
InChIKeyAOEUGYBZUOKWJO-UHFFFAOYSA-N
MW294.22 g/mol
LogP3.60
Rot. Bonds4

About 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate

2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate (PubChem CID 88744529) has the molecular formula C13H11F5O2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate
PubChem CID88744529
Molecular FormulaC13H11F5O2
Molecular Weight294.22 g/mol
Exact Mass294.07
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H11F5O2/c1-5(2)13(19)20-4-6(3)7-8(14)10(16)12(18)11(17)9(7)15/h6H,1,4H2,2-3H3
InChIKeyAOEUGYBZUOKWJO-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate
CID 172597336
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2,3,4,5,6,7-hexafluoroheptyl 2-methylprop-2-enoate
CID 174639375
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
CID 160963047
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
2,3,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071251

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate (CID 88744529) is 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate?
The InChIKey is AOEUGYBZUOKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O2/c1-5(2)13(19)20-4-6(3)7-8(14)10(16)12(18)11(17)9(7)15/h6H,1,4H2,2-3H3.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate?
2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate has a molecular weight of 294.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 88744529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).