3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid

C23H17F5O3 — CID 52918585

IUPAC3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1
InChIInChI=1S/C23H17F5O3/c24-22(25)20-12-15(18-8-6-17(29)11-14(18)5-9-21(30)31)4-7-19(20)13-2-1-3-16(10-13)23(26,27)28/h1-4,6-8,10-12,22,29H,5,9H2,(H,30,31)
InChIKeyKTTRXSZGTGLAMJ-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.70
Rot. Bonds6

About 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid

3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid (PubChem CID 52918585) has the molecular formula C23H17F5O3 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid
PubChem CID52918585
Molecular FormulaC23H17F5O3
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Name3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1
InChIInChI=1S/C23H17F5O3/c24-22(25)20-12-15(18-8-6-17(29)11-14(18)5-9-21(30)31)4-7-19(20)13-2-1-3-16(10-13)23(26,27)28/h1-4,6-8,10-12,22,29H,5,9H2,(H,30,31)
InChIKeyKTTRXSZGTGLAMJ-UHFFFAOYSA-N
XLogP6.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid (CID 52918585) is 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid is O=C(O)CCc1cc(O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1.
What is the InChIKey of 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid?
The InChIKey is KTTRXSZGTGLAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5O3/c24-22(25)20-12-15(18-8-6-17(29)11-14(18)5-9-21(30)31)4-7-19(20)13-2-1-3-16(10-13)23(26,27)28/h1-4,6-8,10-12,22,29H,5,9H2,(H,30,31).
What are the key properties of 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid?
3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid has a molecular weight of 436.38 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 52918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).