2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid

C21H22F3NO4 — CID 91167411

IUPAC2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-18(15-7-9-17(10-8-15)21(22,23)24)25-29-12-11-28-19-6-4-5-16(14(19)2)13-20(26)27/h3-10,25H,11-13H2,1-2H3,(H,26,27)
InChIKeyYXZOOSQIWGNGIJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.60
Rot. Bonds9

About 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid

2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (PubChem CID 91167411) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
PubChem CID91167411
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-18(15-7-9-17(10-8-15)21(22,23)24)25-29-12-11-28-19-6-4-5-16(14(19)2)13-20(26)27/h3-10,25H,11-13H2,1-2H3,(H,26,27)
InChIKeyYXZOOSQIWGNGIJ-UHFFFAOYSA-N
XLogP4.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.60
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-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (CID 91167411) is 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is CC=C(NOCCOc1cccc(CC(=O)O)c1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is YXZOOSQIWGNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-18(15-7-9-17(10-8-15)21(22,23)24)25-29-12-11-28-19-6-4-5-16(14(19)2)13-20(26)27/h3-10,25H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 409.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 91167411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).