[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C19H11F7O3 — CID 91704017

IUPAC[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(/C=C/c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H11F7O3/c20-17(21,18(22,23)19(24,25)26)16(28)29-14-9-6-12(7-10-14)8-11-15(27)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyMIURVQMQLAGUKP-DHZHZOJOSA-N
MW420.28 g/mol
LogP5.32
Rot. Bonds6

About [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91704017) has the molecular formula C19H11F7O3 and a molecular weight of 420.28 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91704017
Molecular FormulaC19H11F7O3
Molecular Weight420.28 g/mol
Exact Mass420.06
IUPAC Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(/C=C/c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H11F7O3/c20-17(21,18(22,23)19(24,25)26)16(28)29-14-9-6-12(7-10-14)8-11-15(27)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyMIURVQMQLAGUKP-DHZHZOJOSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
4'-Methoxychalcone
CID 641818
p-CRESYL PHENYLACETATE
CID 60997
p-Acetylphenyl acetate
CID 83063
4-Methoxychalcone
CID 641819
4-Phenoxybenzaldehyde
CID 66139
p-Cresol benzoate
CID 11962
Benzaldehyde, 4-(acetyloxy)-
CID 70144
4,4'-Dimethoxychalcone
CID 5377817
4-Acetylphenyl ether
CID 17471

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91704017) is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(/C=C/c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MIURVQMQLAGUKP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H11F7O3/c20-17(21,18(22,23)19(24,25)26)16(28)29-14-9-6-12(7-10-14)8-11-15(27)13-4-2-1-3-5-13/h1-11H/b11-8+.
What are the key properties of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 420.28 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91704017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).