(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate

C15H7F5O2 — CID 87179064

IUPAC(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESC=Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H7F5O2/c1-2-7-3-5-8(6-4-7)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h2-6H,1H2
InChIKeyUJQQWILGNFOUFX-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.24
Rot. Bonds3

About (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate

(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 87179064) has the molecular formula C15H7F5O2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID87179064
Molecular FormulaC15H7F5O2
Molecular Weight314.21 g/mol
Exact Mass314.04
IUPAC Name(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESC=Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H7F5O2/c1-2-7-3-5-8(6-4-7)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h2-6H,1H2
InChIKeyUJQQWILGNFOUFX-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.24
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethenylphenyl)phenyl] 4-ethenyl-2-fluorobenzoate
CID 118155619
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
(4-ethenylphenyl) 4-oxopentanoate
CID 59301728
[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate
CID 59687407
(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
CID 102125037
(4-ethenylphenyl) acetate;oxirane
CID 158488844
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate (CID 87179064) is (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate is C=Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is UJQQWILGNFOUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O2/c1-2-7-3-5-8(6-4-7)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h2-6H,1H2.
What are the key properties of (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate?
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 314.21 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 87179064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).