[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate

C21H16F6O3 — CID 56838966

IUPAC[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
SMILESCC(C)=C/C(=C\C(=O)Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6O3/c1-13(2)11-18(29-16-7-3-14(4-8-16)20(22,23)24)12-19(28)30-17-9-5-15(6-10-17)21(25,26)27/h3-12H,1-2H3/b18-12+
InChIKeyPZTANNUMWVZBQV-LDADJPATSA-N
MW430.34 g/mol
LogP6.56
Rot. Bonds5

About [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate

[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate (PubChem CID 56838966) has the molecular formula C21H16F6O3 and a molecular weight of 430.34 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
PubChem CID56838966
Molecular FormulaC21H16F6O3
Molecular Weight430.34 g/mol
Exact Mass430.10
IUPAC Name[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
SMILESCC(C)=C/C(=C\C(=O)Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6O3/c1-13(2)11-18(29-16-7-3-14(4-8-16)20(22,23)24)12-19(28)30-17-9-5-15(6-10-17)21(25,26)27/h3-12H,1-2H3/b18-12+
InChIKeyPZTANNUMWVZBQV-LDADJPATSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide
CID 176904824
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate (CID 56838966) is [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate is CC(C)=C/C(=C\C(=O)Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate?
The InChIKey is PZTANNUMWVZBQV-LDADJPATSA-N. The full InChI is InChI=1S/C21H16F6O3/c1-13(2)11-18(29-16-7-3-14(4-8-16)20(22,23)24)12-19(28)30-17-9-5-15(6-10-17)21(25,26)27/h3-12H,1-2H3/b18-12+.
What are the key properties of [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate?
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate has a molecular weight of 430.34 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate is sourced from PubChem (CID 56838966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).