(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C20H17F3O3 — CID 87598556

IUPAC(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCCOc1ccccc1/C(=C\C=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O3/c1-2-26-18-8-4-3-6-17(18)16(7-5-9-19(24)25)14-10-12-15(13-11-14)20(21,22)23/h3-13H,2H2,1H3,(H,24,25)/b9-5+,16-7-
InChIKeyAOCMJHQCRWRJCY-UCCOOYPFSA-N
MW362.35 g/mol
LogP5.18
Rot. Bonds6

About (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87598556) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87598556
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCCOc1ccccc1/C(=C\C=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O3/c1-2-26-18-8-4-3-6-17(18)16(7-5-9-19(24)25)14-10-12-15(13-11-14)20(21,22)23/h3-13H,2H2,1H3,(H,24,25)/b9-5+,16-7-
InChIKeyAOCMJHQCRWRJCY-UCCOOYPFSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
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

(2E,4Z)-5-(2-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620296
(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598621
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 141194632
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91172090
(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87598556) is (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is CCOc1ccccc1/C(=C\C=C\C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is AOCMJHQCRWRJCY-UCCOOYPFSA-N. The full InChI is InChI=1S/C20H17F3O3/c1-2-26-18-8-4-3-6-17(18)16(7-5-9-19(24)25)14-10-12-15(13-11-14)20(21,22)23/h3-13H,2H2,1H3,(H,24,25)/b9-5+,16-7-.
What are the key properties of (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 362.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(2-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87598556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).