2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid

C25H22ClF3O5 — CID 70629579

IUPAC2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(COc1ccc(C(C)(Oc2ccc(C(F)(F)F)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3O5/c1-16(33-21-13-7-19(26)8-14-21)15-32-20-9-3-17(4-10-20)24(2,23(30)31)34-22-11-5-18(6-12-22)25(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,31)
InChIKeyHAZJQINTKRBPRJ-UHFFFAOYSA-N
MW494.89 g/mol
LogP6.58
Rot. Bonds9

About 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid

2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 70629579) has the molecular formula C25H22ClF3O5 and a molecular weight of 494.89 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID70629579
Molecular FormulaC25H22ClF3O5
Molecular Weight494.89 g/mol
Exact Mass494.11
IUPAC Name2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(COc1ccc(C(C)(Oc2ccc(C(F)(F)F)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3O5/c1-16(33-21-13-7-19(26)8-14-21)15-32-20-9-3-17(4-10-20)24(2,23(30)31)34-22-11-5-18(6-12-22)25(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,31)
InChIKeyHAZJQINTKRBPRJ-UHFFFAOYSA-N
XLogP6.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid with MolForge

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Related Compounds

2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
CID 22761074
2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
CID 70618224
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-(4-chlorophenoxy)propyl propanoate
CID 174445519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid (CID 70629579) is 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid is CC(COc1ccc(C(C)(Oc2ccc(C(F)(F)F)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is HAZJQINTKRBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3O5/c1-16(33-21-13-7-19(26)8-14-21)15-32-20-9-3-17(4-10-20)24(2,23(30)31)34-22-11-5-18(6-12-22)25(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 494.89 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 70629579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).