2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid

C20H19F3O5 — CID 25263390

IUPAC2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid
SMILESC=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H19F3O5/c1-13(10-26-16-5-3-15(4-6-16)20(21,22)23)11-27-17-7-8-18(14(2)9-17)28-12-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25)
InChIKeyUPRSRMWIUYSLOA-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.49
Rot. Bonds9

About 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 25263390) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid
PubChem CID25263390
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid
SMILESC=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H19F3O5/c1-13(10-26-16-5-3-15(4-6-16)20(21,22)23)11-27-17-7-8-18(14(2)9-17)28-12-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25)
InChIKeyUPRSRMWIUYSLOA-UHFFFAOYSA-N
XLogP4.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]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-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid (CID 25263390) is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid is C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid?
The InChIKey is UPRSRMWIUYSLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c1-13(10-26-16-5-3-15(4-6-16)20(21,22)23)11-27-17-7-8-18(14(2)9-17)28-12-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25).
What are the key properties of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid?
2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 396.36 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 25263390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).