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

C31H27F3O6S — CID 11478791

IUPAC3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C31H27F3O6S/c1-19-14-25(39-24-9-4-21(20(2)16-24)7-13-30(35)36)18-26(15-19)40-29-12-8-23(31(32,33)34)17-28(29)22-5-10-27(11-6-22)41(3,37)38/h4-6,8-12,14-18H,7,13H2,1-3H3,(H,35,36)
InChIKeyHNIUTDUFLHVKDN-UHFFFAOYSA-N
MW584.61 g/mol
LogP7.99
Rot. Bonds9

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

3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (PubChem CID 11478791) has the molecular formula C31H27F3O6S and a molecular weight of 584.61 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
PubChem CID11478791
Molecular FormulaC31H27F3O6S
Molecular Weight584.61 g/mol
Exact Mass584.15
IUPAC Name3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C31H27F3O6S/c1-19-14-25(39-24-9-4-21(20(2)16-24)7-13-30(35)36)18-26(15-19)40-29-12-8-23(31(32,33)34)17-28(29)22-5-10-27(11-6-22)41(3,37)38/h4-6,8-12,14-18H,7,13H2,1-3H3,(H,35,36)
InChIKeyHNIUTDUFLHVKDN-UHFFFAOYSA-N
XLogP7.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-6-({3'-fluoro-2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23642299
(s)-2-(6-((4'-(3-((3-Fluoropropyl)sulfonyl)propoxy)-2',6'-dimethyl-[1,1'-biphenyl]3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
CID 135397863
3-{2-Methyl-4-[3-methyl-5-(2'-trifluoromethoxy-5-trifluoromethyl-biphenyl-2-yloxy)-phenoxy]-phenyl}-propionic acid
CID 11490223
2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic Acid
CID 11597869
4-[2-(2-Carboxyethyl)-3-[6-[3-(4-fluorophenoxy)-5-methylsulfonylphenoxy]hexyl]phenoxy]butanoic acid
CID 44219013
2-[3-[2-(Benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280352
2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 46203584
3-{4-[3-(2'-Fluoro-5-trifluoromethyl-biphenyl-2-yloxy)-phenoxy]-2-methyl-phenyl}-propionic acid
CID 57894120
3-[2-Methyl-4-[3-methyl-5-[2-phenyl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
CID 57894122
3-{4-[3-(2-Benzyl-4-ethyl-phenoxy)-5-fluoro-phenoxy]-2-methyl-phenyl}-propionic acid
CID 57894140
3-{4-[3-(5,3'-Bis-trifluoromethyl-biphenyl-2-yloxy)-phenoxy]-2-methyl-phenyl}-propionic acid
CID 57894144
3-{4-[3-(5,4'-Bis-trifluoromethyl-biphenyl-2-yloxy)-phenoxy]-2-methyl-phenyl}-propionic acid
CID 57894148

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (CID 11478791) is 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The InChIKey is HNIUTDUFLHVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O6S/c1-19-14-25(39-24-9-4-21(20(2)16-24)7-13-30(35)36)18-26(15-19)40-29-12-8-23(31(32,33)34)17-28(29)22-5-10-27(11-6-22)41(3,37)38/h4-6,8-12,14-18H,7,13H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid has a molecular weight of 584.61 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-methyl-5-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).