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

C22H19F3O3 — CID 87598621

IUPAC(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1ccccc1OC1CCC1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)16-13-11-15(12-14-16)18(8-4-10-21(26)27)19-7-1-2-9-20(19)28-17-5-3-6-17/h1-2,4,7-14,17H,3,5-6H2,(H,26,27)/b10-4+,18-8-
InChIKeyFLGNRYCABJPGRT-BDMVKRCUSA-N
MW388.39 g/mol
LogP5.71
Rot. Bonds6

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

(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87598621) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87598621
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1ccccc1OC1CCC1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)16-13-11-15(12-14-16)18(8-4-10-21(26)27)19-7-1-2-9-20(19)28-17-5-3-6-17/h1-2,4,7-14,17H,3,5-6H2,(H,26,27)/b10-4+,18-8-
InChIKeyFLGNRYCABJPGRT-BDMVKRCUSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.71
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-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598556
(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 151033384
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-cyclohexyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91398431
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
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
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
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87598621) is (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1ccccc1OC1CCC1.
What is the InChIKey of (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is FLGNRYCABJPGRT-BDMVKRCUSA-N. The full InChI is InChI=1S/C22H19F3O3/c23-22(24,25)16-13-11-15(12-14-16)18(8-4-10-21(26)27)19-7-1-2-9-20(19)28-17-5-3-6-17/h1-2,4,7-14,17H,3,5-6H2,(H,26,27)/b10-4+,18-8-.
What are the key properties of (2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-(2-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 388.39 g/mol, XLogP of 5.71, 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-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87598621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).