2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid

C22H24F3NO4 — CID 91320279

IUPAC2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
SMILESCC=C(NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C22H24F3NO4/c1-3-19(16-7-11-18(12-8-16)30-20(4-2)21(27)28)26-29-14-13-15-5-9-17(10-6-15)22(23,24)25/h3,5-12,20,26H,4,13-14H2,1-2H3,(H,27,28)
InChIKeyRZMRGONEZBUIFY-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.07
Rot. Bonds10

About 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid

2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid (PubChem CID 91320279) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
PubChem CID91320279
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
SMILESCC=C(NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C22H24F3NO4/c1-3-19(16-7-11-18(12-8-16)30-20(4-2)21(27)28)26-29-14-13-15-5-9-17(10-6-15)22(23,24)25/h3,5-12,20,26H,4,13-14H2,1-2H3,(H,27,28)
InChIKeyRZMRGONEZBUIFY-UHFFFAOYSA-N
XLogP5.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid (CID 91320279) is 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid is CC=C(NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The InChIKey is RZMRGONEZBUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-3-19(16-7-11-18(12-8-16)30-20(4-2)21(27)28)26-29-14-13-15-5-9-17(10-6-15)22(23,24)25/h3,5-12,20,26H,4,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid has a molecular weight of 423.43 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-[4-(trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 91320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).