4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid

C10H3F5O4 — CID 173353746

IUPAC4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H3F5O4/c11-5-6(12)8(14)10(9(15)7(5)13)19-4(18)2-1-3(16)17/h1-2H,(H,16,17)
InChIKeyPKDMGHPCURZISI-UHFFFAOYSA-N
MW282.12 g/mol
LogP1.93
Rot. Bonds3

About 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid

4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid (PubChem CID 173353746) has the molecular formula C10H3F5O4 and a molecular weight of 282.12 g/mol. Its IUPAC name is 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
PubChem CID173353746
Molecular FormulaC10H3F5O4
Molecular Weight282.12 g/mol
Exact Mass282.00
IUPAC Name4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H3F5O4/c11-5-6(12)8(14)10(9(15)7(5)13)19-4(18)2-1-3(16)17/h1-2H,(H,16,17)
InChIKeyPKDMGHPCURZISI-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-phenylprop-2-enoate
CID 72966102
(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
CID 11449832
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate
CID 91199643
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid (CID 173353746) is 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid is O=C(O)C=CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid?
The InChIKey is PKDMGHPCURZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F5O4/c11-5-6(12)8(14)10(9(15)7(5)13)19-4(18)2-1-3(16)17/h1-2H,(H,16,17).
What are the key properties of 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid?
4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid has a molecular weight of 282.12 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 173353746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).