(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione

C14H11F3O3 — CID 90906545

IUPAC(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
SMILESC=C(C(C)=O)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3O3/c1-9(10(2)18)13(19)8-5-11-3-6-12(7-4-11)20-14(15,16)17/h3-8H,1H2,2H3/b8-5+
InChIKeyZKFJOJLNRHSISD-VMPITWQZSA-N
MW284.23 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione

(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione (PubChem CID 90906545) has the molecular formula C14H11F3O3 and a molecular weight of 284.23 g/mol. Its IUPAC name is (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
PubChem CID90906545
Molecular FormulaC14H11F3O3
Molecular Weight284.23 g/mol
Exact Mass284.07
IUPAC Name(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
SMILESC=C(C(C)=O)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3O3/c1-9(10(2)18)13(19)8-5-11-3-6-12(7-4-11)20-14(15,16)17/h3-8H,1H2,2H3/b8-5+
InChIKeyZKFJOJLNRHSISD-VMPITWQZSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 71834051
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 9487811
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione?
The IUPAC name of (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione (CID 90906545) is (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione?
The canonical SMILES for (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione is C=C(C(C)=O)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione?
The InChIKey is ZKFJOJLNRHSISD-VMPITWQZSA-N. The full InChI is InChI=1S/C14H11F3O3/c1-9(10(2)18)13(19)8-5-11-3-6-12(7-4-11)20-14(15,16)17/h3-8H,1H2,2H3/b8-5+.
What are the key properties of (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione?
(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione has a molecular weight of 284.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione is sourced from PubChem (CID 90906545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).