ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid

C22H27F3O4 — CID 142194124

IUPACethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
SMILESCC.CC(Cc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O4.C2H6/c1-14(19(24)25)12-15-6-8-17(9-7-15)26-10-3-11-27-18-5-2-4-16(13-18)20(21,22)23;1-2/h2,4-9,13-14H,3,10-12H2,1H3,(H,24,25);1-2H3
InChIKeyFJFIYCOZXGFUEJ-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.84
Rot. Bonds9

About ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid

ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 142194124) has the molecular formula C22H27F3O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
PubChem CID142194124
Molecular FormulaC22H27F3O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Nameethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
SMILESCC.CC(Cc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O4.C2H6/c1-14(19(24)25)12-15-6-8-17(9-7-15)26-10-3-11-27-18-5-2-4-16(13-18)20(21,22)23;1-2/h2,4-9,13-14H,3,10-12H2,1H3,(H,24,25);1-2H3
InChIKeyFJFIYCOZXGFUEJ-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.84
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

2-cyclopropyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid;ethane
CID 142194055
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
CID 141137441
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 19878783
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
CID 71429774

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid (CID 142194124) is ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid is CC.CC(Cc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is FJFIYCOZXGFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4.C2H6/c1-14(19(24)25)12-15-6-8-17(9-7-15)26-10-3-11-27-18-5-2-4-16(13-18)20(21,22)23;1-2/h2,4-9,13-14H,3,10-12H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid?
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 412.45 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 142194124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).