3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid

C24H23F3O2S — CID 10203101

IUPAC3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C24H23F3O2S/c1-15-13-17(3-5-18(15)8-12-23(28)29)4-11-21-16(2)14-22(30-21)19-6-9-20(10-7-19)24(25,26)27/h3,5-7,9-10,13-14H,4,8,11-12H2,1-2H3,(H,28,29)
InChIKeyNYKCZJCAVYIWAV-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.85
Rot. Bonds7

About 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid

3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid (PubChem CID 10203101) has the molecular formula C24H23F3O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid
PubChem CID10203101
Molecular FormulaC24H23F3O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C24H23F3O2S/c1-15-13-17(3-5-18(15)8-12-23(28)29)4-11-21-16(2)14-22(30-21)19-6-9-20(10-7-19)24(25,26)27/h3,5-7,9-10,13-14H,4,8,11-12H2,1-2H3,(H,28,29)
InChIKeyNYKCZJCAVYIWAV-UHFFFAOYSA-N
XLogP6.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid (CID 10203101) is 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid is Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid?
The InChIKey is NYKCZJCAVYIWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O2S/c1-15-13-17(3-5-18(15)8-12-23(28)29)4-11-21-16(2)14-22(30-21)19-6-9-20(10-7-19)24(25,26)27/h3,5-7,9-10,13-14H,4,8,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid?
3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid has a molecular weight of 432.51 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 10203101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).