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

C23H19F3O3 — CID 52920183

IUPAC3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid
SMILESCc1cc(-c2ccc(O)cc2CCC(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3O3/c1-14-11-16(21-9-7-19(27)13-17(21)6-10-22(28)29)5-8-20(14)15-3-2-4-18(12-15)23(24,25)26/h2-5,7-9,11-13,27H,6,10H2,1H3,(H,28,29)
InChIKeyLPRYZFRZSUVMDY-UHFFFAOYSA-N
MW400.40 g/mol
LogP6.07
Rot. Bonds5

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

3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid (PubChem CID 52920183) has the molecular formula C23H19F3O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid
PubChem CID52920183
Molecular FormulaC23H19F3O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid
SMILESCc1cc(-c2ccc(O)cc2CCC(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3O3/c1-14-11-16(21-9-7-19(27)13-17(21)6-10-22(28)29)5-8-20(14)15-3-2-4-18(12-15)23(24,25)26/h2-5,7-9,11-13,27H,6,10H2,1H3,(H,28,29)
InChIKeyLPRYZFRZSUVMDY-UHFFFAOYSA-N
XLogP6.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid (CID 52920183) is 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid is Cc1cc(-c2ccc(O)cc2CCC(=O)O)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid?
The InChIKey is LPRYZFRZSUVMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O3/c1-14-11-16(21-9-7-19(27)13-17(21)6-10-22(28)29)5-8-20(14)15-3-2-4-18(12-15)23(24,25)26/h2-5,7-9,11-13,27H,6,10H2,1H3,(H,28,29).
What are the key properties of 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid?
3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid has a molecular weight of 400.40 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-2-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 52920183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).