(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid

C28H27F3O4 — CID 11202537

IUPAC(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
SMILESCC[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27F3O4/c1-4-27(3,26(32)33)35-25-15-13-24(14-16-25)34-18-17-19(2)20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(29,30)31/h5-17H,4,18H2,1-3H3,(H,32,33)/b19-17+/t27-/m0/s1
InChIKeyZISSNIQJFGLNJQ-CNERDDIJSA-N
MW484.51 g/mol
LogP7.49
Rot. Bonds9

About (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid

(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid (PubChem CID 11202537) has the molecular formula C28H27F3O4 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
PubChem CID11202537
Molecular FormulaC28H27F3O4
Molecular Weight484.51 g/mol
Exact Mass484.19
IUPAC Name(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
SMILESCC[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27F3O4/c1-4-27(3,26(32)33)35-25-15-13-24(14-16-25)34-18-17-19(2)20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(29,30)31/h5-17H,4,18H2,1-3H3,(H,32,33)/b19-17+/t27-/m0/s1
InChIKeyZISSNIQJFGLNJQ-CNERDDIJSA-N
XLogP7.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
CID 69474931
(2R)-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]propanoic acid
CID 143039243
2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 72772775
(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid
CID 143039224
1-(1-ethylcyclopropyl)oxy-4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]benzene
CID 148580363
2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
CID 58816043
2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 73085482
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
2-(4-carbamoylphenoxy)-2-methylbutanoic acid
CID 114990324
2-[4-[(Z)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 11383784
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid (CID 11202537) is (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid is CC[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid?
The InChIKey is ZISSNIQJFGLNJQ-CNERDDIJSA-N. The full InChI is InChI=1S/C28H27F3O4/c1-4-27(3,26(32)33)35-25-15-13-24(14-16-25)34-18-17-19(2)20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(29,30)31/h5-17H,4,18H2,1-3H3,(H,32,33)/b19-17+/t27-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid?
(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid has a molecular weight of 484.51 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid is sourced from PubChem (CID 11202537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).