2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid

C21H23F3O4 — CID 19878783

IUPAC2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESCc1ccc(OC(CCCCCOc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C21H23F3O4/c1-15-9-11-17(12-10-15)28-19(20(25)26)8-3-2-4-13-27-18-7-5-6-16(14-18)21(22,23)24/h5-7,9-12,14,19H,2-4,8,13H2,1H3,(H,25,26)
InChIKeyJFUIVBPDYULEDQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.49
Rot. Bonds10

About 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid

2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid (PubChem CID 19878783) has the molecular formula C21H23F3O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
PubChem CID19878783
Molecular FormulaC21H23F3O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESCc1ccc(OC(CCCCCOc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C21H23F3O4/c1-15-9-11-17(12-10-15)28-19(20(25)26)8-3-2-4-13-27-18-7-5-6-16(14-18)21(22,23)24/h5-7,9-12,14,19H,2-4,8,13H2,1H3,(H,25,26)
InChIKeyJFUIVBPDYULEDQ-UHFFFAOYSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 117244595
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
2-cyclopropyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid;ethane
CID 142194055

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The IUPAC name of 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid (CID 19878783) is 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid.
What is the SMILES notation for 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The canonical SMILES for 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid is Cc1ccc(OC(CCCCCOc2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The InChIKey is JFUIVBPDYULEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4/c1-15-9-11-17(12-10-15)28-19(20(25)26)8-3-2-4-13-27-18-7-5-6-16(14-18)21(22,23)24/h5-7,9-12,14,19H,2-4,8,13H2,1H3,(H,25,26).
What are the key properties of 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid has a molecular weight of 396.41 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid is sourced from PubChem (CID 19878783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).