5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C19H11F4NO2 — CID 91066712

IUPAC5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESN#Cc1cc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C19H11F4NO2/c20-17-9-6-13(10-14(17)11-24)16(2-1-3-18(25)26)12-4-7-15(8-5-12)19(21,22)23/h1-10H,(H,25,26)
InChIKeyYUNUIMQEJMYFOH-UHFFFAOYSA-N
MW361.29 g/mol
LogP4.79
Rot. Bonds4

About 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91066712) has the molecular formula C19H11F4NO2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91066712
Molecular FormulaC19H11F4NO2
Molecular Weight361.29 g/mol
Exact Mass361.07
IUPAC Name5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESN#Cc1cc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C19H11F4NO2/c20-17-9-6-13(10-14(17)11-24)16(2-1-3-18(25)26)12-4-7-15(8-5-12)19(21,22)23/h1-10H,(H,25,26)
InChIKeyYUNUIMQEJMYFOH-UHFFFAOYSA-N
XLogP4.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.79
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

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-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87612008
(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 151033384
(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91066712) is 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is N#Cc1cc(C(=CC=CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is YUNUIMQEJMYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4NO2/c20-17-9-6-13(10-14(17)11-24)16(2-1-3-18(25)26)12-4-7-15(8-5-12)19(21,22)23/h1-10H,(H,25,26).
What are the key properties of 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 361.29 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91066712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).