(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid

C22H16F6O4 — CID 146396186

IUPAC(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
SMILESC/C(C(=O)O)=C(C(=C(/C)C(=O)O)\c1ccc(C(F)(F)F)cc1)/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O4/c1-11(19(29)30)17(13-3-7-15(8-4-13)21(23,24)25)18(12(2)20(31)32)14-5-9-16(10-6-14)22(26,27)28/h3-10H,1-2H3,(H,29,30)(H,31,32)/b17-11+,18-12+
InChIKeyIRPYYFMZIFPDBB-JYFOCSDGSA-N
MW458.35 g/mol
LogP6.14
Rot. Bonds5

About (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid

(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid (PubChem CID 146396186) has the molecular formula C22H16F6O4 and a molecular weight of 458.35 g/mol. Its IUPAC name is (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
PubChem CID146396186
Molecular FormulaC22H16F6O4
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
SMILESC/C(C(=O)O)=C(C(=C(/C)C(=O)O)\c1ccc(C(F)(F)F)cc1)/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O4/c1-11(19(29)30)17(13-3-7-15(8-4-13)21(23,24)25)18(12(2)20(31)32)14-5-9-16(10-6-14)22(26,27)28/h3-10H,1-2H3,(H,29,30)(H,31,32)/b17-11+,18-12+
InChIKeyIRPYYFMZIFPDBB-JYFOCSDGSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 141127548
[4-(trifluoromethyl)benzoyl]azanium
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4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
CID 161391832
CID 161391832
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid?
The IUPAC name of (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid (CID 146396186) is (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid?
The canonical SMILES for (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid is C/C(C(=O)O)=C(C(=C(/C)C(=O)O)\c1ccc(C(F)(F)F)cc1)/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid?
The InChIKey is IRPYYFMZIFPDBB-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H16F6O4/c1-11(19(29)30)17(13-3-7-15(8-4-13)21(23,24)25)18(12(2)20(31)32)14-5-9-16(10-6-14)22(26,27)28/h3-10H,1-2H3,(H,29,30)(H,31,32)/b17-11+,18-12+.
What are the key properties of (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid?
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid has a molecular weight of 458.35 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid is sourced from PubChem (CID 146396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).