2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C48H42F6O6 — CID 157254283

IUPAC2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(CCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.Cc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/2C24H21F3O3/c1-16-13-22(11-7-18(16)8-12-23(28)29)30-15-17-3-2-4-20(14-17)19-5-9-21(10-6-19)24(25,26)27;1-16-13-18(7-12-22(16)30-15-23(28)29)6-5-17-3-2-4-20(14-17)19-8-10-21(11-9-19)24(25,26)27/h2-7,9-11,13-14H,8,12,15H2,1H3,(H,28,29);2-4,7-14H,5-6,15H2,1H3,(H,28,29)
InChIKeyAWRYKUIXFQKPMU-UHFFFAOYSA-N
MW828.85 g/mol
LogP12.21
Rot. Bonds14

About 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 157254283) has the molecular formula C48H42F6O6 and a molecular weight of 828.85 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID157254283
Molecular FormulaC48H42F6O6
Molecular Weight828.85 g/mol
Exact Mass828.29
IUPAC Name2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(CCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.Cc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/2C24H21F3O3/c1-16-13-22(11-7-18(16)8-12-23(28)29)30-15-17-3-2-4-20(14-17)19-5-9-21(10-6-19)24(25,26)27;1-16-13-18(7-12-22(16)30-15-23(28)29)6-5-17-3-2-4-20(14-17)19-8-10-21(11-9-19)24(25,26)27/h2-7,9-11,13-14H,8,12,15H2,1H3,(H,28,29);2-4,7-14H,5-6,15H2,1H3,(H,28,29)
InChIKeyAWRYKUIXFQKPMU-UHFFFAOYSA-N
XLogP12.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.85
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 157254283) is 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cc(CCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.Cc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is AWRYKUIXFQKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21F3O3/c1-16-13-22(11-7-18(16)8-12-23(28)29)30-15-17-3-2-4-20(14-17)19-5-9-21(10-6-19)24(25,26)27;1-16-13-18(7-12-22(16)30-15-23(28)29)6-5-17-3-2-4-20(14-17)19-8-10-21(11-9-19)24(25,26)27/h2-7,9-11,13-14H,8,12,15H2,1H3,(H,28,29);2-4,7-14H,5-6,15H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 828.85 g/mol, XLogP of 12.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenoxy]acetic acid;3-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 157254283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).