(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C22H19F3O3 — CID 151033384

IUPAC(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCC2)c1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)17-12-10-15(11-13-17)20(8-3-9-21(26)27)16-4-1-7-19(14-16)28-18-5-2-6-18/h1,3-4,7-14,18H,2,5-6H2,(H,26,27)/b9-3+,20-8-
InChIKeyMANQOEKYHAZPGH-GGZJEIEOSA-N
MW388.39 g/mol
LogP5.71
Rot. Bonds6

About (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 151033384) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID151033384
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name(2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCC2)c1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)17-12-10-15(11-13-17)20(8-3-9-21(26)27)16-4-1-7-19(14-16)28-18-5-2-6-18/h1,3-4,7-14,18H,2,5-6H2,(H,26,27)/b9-3+,20-8-
InChIKeyMANQOEKYHAZPGH-GGZJEIEOSA-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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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 151033384) is (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCC2)c1.
What is the InChIKey of (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is MANQOEKYHAZPGH-GGZJEIEOSA-N. The full InChI is InChI=1S/C22H19F3O3/c23-22(24,25)17-12-10-15(11-13-17)20(8-3-9-21(26)27)16-4-1-7-19(14-16)28-18-5-2-6-18/h1,3-4,7-14,18H,2,5-6H2,(H,26,27)/b9-3+,20-8-.
What are the key properties of (2E,4Z)-5-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-(3-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-(3-cyclobutyloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 151033384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).