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

C31H24F6O5 — CID 11490223

IUPAC3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C31H24F6O5/c1-18-13-23(40-22-10-7-20(19(2)15-22)8-12-29(38)39)17-24(14-18)41-27-11-9-21(30(32,33)34)16-26(27)25-5-3-4-6-28(25)42-31(35,36)37/h3-7,9-11,13-17H,8,12H2,1-2H3,(H,38,39)
InChIKeyORGVZLGSORRYAH-UHFFFAOYSA-N
MW590.52 g/mol
LogP9.49
Rot. Bonds9

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

3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (PubChem CID 11490223) has the molecular formula C31H24F6O5 and a molecular weight of 590.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
PubChem CID11490223
Molecular FormulaC31H24F6O5
Molecular Weight590.52 g/mol
Exact Mass590.15
IUPAC Name3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C31H24F6O5/c1-18-13-23(40-22-10-7-20(19(2)15-22)8-12-29(38)39)17-24(14-18)41-27-11-9-21(30(32,33)34)16-26(27)25-5-3-4-6-28(25)42-31(35,36)37/h3-7,9-11,13-17H,8,12H2,1-2H3,(H,38,39)
InChIKeyORGVZLGSORRYAH-UHFFFAOYSA-N
XLogP9.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (CID 11490223) is 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The InChIKey is ORGVZLGSORRYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6O5/c1-18-13-23(40-22-10-7-20(19(2)15-22)8-12-29(38)39)17-24(14-18)41-27-11-9-21(30(32,33)34)16-26(27)25-5-3-4-6-28(25)42-31(35,36)37/h3-7,9-11,13-17H,8,12H2,1-2H3,(H,38,39).
What are the key properties of 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid has a molecular weight of 590.52 g/mol, XLogP of 9.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-methyl-5-[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11490223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).