2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid

C22H24F3NO5 — CID 90899023

IUPAC2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid
SMILESCCONC(=COc1ccc(CC(OCC)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO5/c1-3-29-20(21(27)28)13-15-5-11-18(12-6-15)30-14-19(26-31-4-2)16-7-9-17(10-8-16)22(23,24)25/h5-12,14,20,26H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyPTBPKYBSFRZBPC-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.66
Rot. Bonds11

About 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid (PubChem CID 90899023) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid
PubChem CID90899023
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid
SMILESCCONC(=COc1ccc(CC(OCC)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO5/c1-3-29-20(21(27)28)13-15-5-11-18(12-6-15)30-14-19(26-31-4-2)16-7-9-17(10-8-16)22(23,24)25/h5-12,14,20,26H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyPTBPKYBSFRZBPC-UHFFFAOYSA-N
XLogP4.66
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid (CID 90899023) is 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid is CCONC(=COc1ccc(CC(OCC)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid?
The InChIKey is PTBPKYBSFRZBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-3-29-20(21(27)28)13-15-5-11-18(12-6-15)30-14-19(26-31-4-2)16-7-9-17(10-8-16)22(23,24)25/h5-12,14,20,26H,3-4,13H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid has a molecular weight of 439.43 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid is sourced from PubChem (CID 90899023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).