(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate

C12H7F5O3 — CID 58898522

IUPAC(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate
SMILESCC(=O)/C(C)=C\C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5O3/c1-4(5(2)18)3-6(19)20-12-10(16)8(14)7(13)9(15)11(12)17/h3H,1-2H3/b4-3-
InChIKeyPGUMHTMMIYHQQI-ARJAWSKDSA-N
MW294.18 g/mol
LogP2.82
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate

(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate (PubChem CID 58898522) has the molecular formula C12H7F5O3 and a molecular weight of 294.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate
PubChem CID58898522
Molecular FormulaC12H7F5O3
Molecular Weight294.18 g/mol
Exact Mass294.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate
SMILESCC(=O)/C(C)=C\C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5O3/c1-4(5(2)18)3-6(19)20-12-10(16)8(14)7(13)9(15)11(12)17/h3H,1-2H3/b4-3-
InChIKeyPGUMHTMMIYHQQI-ARJAWSKDSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate (CID 58898522) is (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate is CC(=O)/C(C)=C\C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate?
The InChIKey is PGUMHTMMIYHQQI-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H7F5O3/c1-4(5(2)18)3-6(19)20-12-10(16)8(14)7(13)9(15)11(12)17/h3H,1-2H3/b4-3-.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate?
(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate has a molecular weight of 294.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 58898522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).