(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione

C21H14F6O2 — CID 90776291

IUPAC(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F6O2/c22-20(23,24)16-7-1-14(2-8-16)5-11-18(28)13-19(29)12-6-15-3-9-17(10-4-15)21(25,26)27/h1-12H,13H2/b11-5+,12-6+
InChIKeyGJGHGKMVJJXPQE-YDWXAUTNSA-N
MW412.33 g/mol
LogP5.98
Rot. Bonds6

About (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 90776291) has the molecular formula C21H14F6O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID90776291
Molecular FormulaC21H14F6O2
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F6O2/c22-20(23,24)16-7-1-14(2-8-16)5-11-18(28)13-19(29)12-6-15-3-9-17(10-4-15)21(25,26)27/h1-12H,13H2/b11-5+,12-6+
InChIKeyGJGHGKMVJJXPQE-YDWXAUTNSA-N
XLogP5.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one
CID 640180
Dibenzalacetone, (1Z,4E)-
CID 1549622
Dibenzylidene acetone
CID 95417
4'-(Trifluoromethyl)chalcone
CID 11219604
(1E,4E)-1,5-Bis(4-(trifluoromethyl)phenyl)-1,4-pentadien-3-one
CID 5373276
Ethanedione, bis[4-(trifluoromethyl)phenyl]-
CID 599378
2,6-Bis(4-fluorobenzylidene)cyclohexanone
CID 1551384
1-(1,1'-Biphenyl)-4-yl-4,4,4-trifluoro-1,3-butanedione
CID 318182
4-(Trifluoromethyl)benzophenone
CID 69767
1-(4-Methylphenyl)-5-phenyl-1,4-pentadien-3-one
CID 6175900
(2E,6E)-2,6-bis(2-fluorobenzylidene)cyclohexanone
CID 20416677
(1E,4E)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
CID 1268251

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione (CID 90776291) is (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is GJGHGKMVJJXPQE-YDWXAUTNSA-N. The full InChI is InChI=1S/C21H14F6O2/c22-20(23,24)16-7-1-14(2-8-16)5-11-18(28)13-19(29)12-6-15-3-9-17(10-4-15)21(25,26)27/h1-12H,13H2/b11-5+,12-6+.
What are the key properties of (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 412.33 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[4-(trifluoromethyl)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 90776291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).