4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C26H22F6O3 — CID 59004733

IUPAC4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F6O3/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)35-26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)
InChIKeyJRKUTSUEUDBEBT-UHFFFAOYSA-N
MW496.45 g/mol
LogP8.15
Rot. Bonds7

About 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 59004733) has the molecular formula C26H22F6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID59004733
Molecular FormulaC26H22F6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F6O3/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)35-26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)
InChIKeyJRKUTSUEUDBEBT-UHFFFAOYSA-N
XLogP8.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Tug-891
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Naproxen methyl ester
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 59004733) is 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is JRKUTSUEUDBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O3/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)35-26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34).
What are the key properties of 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 496.45 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 59004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).