(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C22H16F3NO2 — CID 87598766

IUPAC(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(-n2cccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)18-10-6-16(7-11-18)20(4-3-5-21(27)28)17-8-12-19(13-9-17)26-14-1-2-15-26/h1-15H,(H,27,28)/b5-3+,20-4+
InChIKeyTXSCDKPWFAFREX-DINWQBMFSA-N
MW383.37 g/mol
LogP5.57
Rot. Bonds5

About (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87598766) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87598766
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(-n2cccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)18-10-6-16(7-11-18)20(4-3-5-21(27)28)17-8-12-19(13-9-17)26-14-1-2-15-26/h1-15H,(H,27,28)/b5-3+,20-4+
InChIKeyTXSCDKPWFAFREX-DINWQBMFSA-N
XLogP5.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.57
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'}

Analyze (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
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
(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87612008
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90933265
(2E,4Z)-5-(2-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620296
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87598766) is (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C(/c1ccc(-n2cccc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is TXSCDKPWFAFREX-DINWQBMFSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)18-10-6-16(7-11-18)20(4-3-5-21(27)28)17-8-12-19(13-9-17)26-14-1-2-15-26/h1-15H,(H,27,28)/b5-3+,20-4+.
What are the key properties of (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 383.37 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).