(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one

C13H9F5O2 — CID 162655979

IUPAC(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F5O2/c14-12(15,13(16,17)18)11(20)8-10(19)7-6-9-4-2-1-3-5-9/h1-8,19H/b7-6+,10-8-
InChIKeyIOHRFNGLFLAFKL-QDJLDCPTSA-N
MW292.20 g/mol
LogP3.91
Rot. Bonds4

About (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one

(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one (PubChem CID 162655979) has the molecular formula C13H9F5O2 and a molecular weight of 292.20 g/mol. Its IUPAC name is (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
PubChem CID162655979
Molecular FormulaC13H9F5O2
Molecular Weight292.20 g/mol
Exact Mass292.05
IUPAC Name(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F5O2/c14-12(15,13(16,17)18)11(20)8-10(19)7-6-9-4-2-1-3-5-9/h1-8,19H/b7-6+,10-8-
InChIKeyIOHRFNGLFLAFKL-QDJLDCPTSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
CID 46222012
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
CID 135542757
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one?
The IUPAC name of (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one (CID 162655979) is (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one is O=C(/C=C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one?
The InChIKey is IOHRFNGLFLAFKL-QDJLDCPTSA-N. The full InChI is InChI=1S/C13H9F5O2/c14-12(15,13(16,17)18)11(20)8-10(19)7-6-9-4-2-1-3-5-9/h1-8,19H/b7-6+,10-8-.
What are the key properties of (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one?
(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one has a molecular weight of 292.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one is sourced from PubChem (CID 162655979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).