5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C22H20F3NO3 — CID 91352140

IUPAC5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)18-8-4-16(5-9-18)20(2-1-3-21(27)28)17-6-10-19(11-7-17)26-12-14-29-15-13-26/h1-11H,12-15H2,(H,27,28)
InChIKeyLEPOZXNVWTXGNW-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.61
Rot. Bonds5

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

5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91352140) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID91352140
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=C(c1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)18-8-4-16(5-9-18)20(2-1-3-21(27)28)17-6-10-19(11-7-17)26-12-14-29-15-13-26/h1-11H,12-15H2,(H,27,28)
InChIKeyLEPOZXNVWTXGNW-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91352140) is 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is LEPOZXNVWTXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)18-8-4-16(5-9-18)20(2-1-3-21(27)28)17-6-10-19(11-7-17)26-12-14-29-15-13-26/h1-11H,12-15H2,(H,27,28).
What are the key properties of 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 403.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).