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

C21H22F3NO5 — CID 90758797

IUPAC2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-3-17(14-7-9-16(10-8-14)21(22,23)24)25-30-12-11-29-18-6-4-5-15(13-19(26)27)20(18)28-2/h3-10,25H,11-13H2,1-2H3,(H,26,27)
InChIKeyFGQDAWKTFXIDAF-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.30
Rot. Bonds10

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

2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (PubChem CID 90758797) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
PubChem CID90758797
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-3-17(14-7-9-16(10-8-14)21(22,23)24)25-30-12-11-29-18-6-4-5-15(13-19(26)27)20(18)28-2/h3-10,25H,11-13H2,1-2H3,(H,26,27)
InChIKeyFGQDAWKTFXIDAF-UHFFFAOYSA-N
XLogP4.30
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (CID 90758797) is 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is CC=C(NOCCOc1cccc(CC(=O)O)c1OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is FGQDAWKTFXIDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-17(14-7-9-16(10-8-14)21(22,23)24)25-30-12-11-29-18-6-4-5-15(13-19(26)27)20(18)28-2/h3-10,25H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 425.40 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 90758797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).