2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C18H17F3O4 — CID 11325680

IUPAC2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H17F3O4/c1-2-9-24-14-6-3-12(4-7-14)15-10-13(18(19,20)21)5-8-16(15)25-11-17(22)23/h3-8,10H,2,9,11H2,1H3,(H,22,23)
InChIKeyNKLVTKVKOCLLTC-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.62
Rot. Bonds7

About 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11325680) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11325680
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H17F3O4/c1-2-9-24-14-6-3-12(4-7-14)15-10-13(18(19,20)21)5-8-16(15)25-11-17(22)23/h3-8,10H,2,9,11H2,1H3,(H,22,23)
InChIKeyNKLVTKVKOCLLTC-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 11325680) is 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCCOc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is NKLVTKVKOCLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c1-2-9-24-14-6-3-12(4-7-14)15-10-13(18(19,20)21)5-8-16(15)25-11-17(22)23/h3-8,10H,2,9,11H2,1H3,(H,22,23).
What are the key properties of 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11325680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).