2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid

C20H20F3NO4 — CID 91234745

IUPAC2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid
SMILESCCCONC(=COc1cccc(CC(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-10-28-24-18(15-6-8-16(9-7-15)20(21,22)23)13-27-17-5-3-4-14(11-17)12-19(25)26/h3-9,11,13,24H,2,10,12H2,1H3,(H,25,26)
InChIKeyCUEKAWMLKLUCFC-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.64
Rot. Bonds9

About 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid

2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid (PubChem CID 91234745) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid
PubChem CID91234745
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid
SMILESCCCONC(=COc1cccc(CC(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-10-28-24-18(15-6-8-16(9-7-15)20(21,22)23)13-27-17-5-3-4-14(11-17)12-19(25)26/h3-9,11,13,24H,2,10,12H2,1H3,(H,25,26)
InChIKeyCUEKAWMLKLUCFC-UHFFFAOYSA-N
XLogP4.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid (CID 91234745) is 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid is CCCONC(=COc1cccc(CC(=O)O)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid?
The InChIKey is CUEKAWMLKLUCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-2-10-28-24-18(15-6-8-16(9-7-15)20(21,22)23)13-27-17-5-3-4-14(11-17)12-19(25)26/h3-9,11,13,24H,2,10,12H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid?
2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid is sourced from PubChem (CID 91234745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).