ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

C11H7F5O3 — CID 164845127

IUPACethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h3,17H,2H2,1H3/b4-3-
InChIKeyKJIWZOIFKUXCBS-ARJAWSKDSA-N
MW282.16 g/mol
LogP2.84
Rot. Bonds3

About ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (PubChem CID 164845127) has the molecular formula C11H7F5O3 and a molecular weight of 282.16 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
PubChem CID164845127
Molecular FormulaC11H7F5O3
Molecular Weight282.16 g/mol
Exact Mass282.03
IUPAC Nameethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h3,17H,2H2,1H3/b4-3-
InChIKeyKJIWZOIFKUXCBS-ARJAWSKDSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (CID 164845127) is ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is CCOC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The InChIKey is KJIWZOIFKUXCBS-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h3,17H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate has a molecular weight of 282.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is sourced from PubChem (CID 164845127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).