4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid

C23H19ClF3NO4 — CID 68734271

IUPAC4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(Cc2ccnc(-c3ccc(C(=O)O)cc3)c2)C(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)12-16)18(21(29)23(25,26)27)10-13-8-9-28-20(11-13)14-2-4-15(5-3-14)22(30)31/h2-9,11-12,18,21,29H,10H2,1H3,(H,30,31)
InChIKeyGCIAFPVBJIEEKZ-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.36
Rot. Bonds7

About 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid

4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid (PubChem CID 68734271) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid
PubChem CID68734271
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(Cc2ccnc(-c3ccc(C(=O)O)cc3)c2)C(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)12-16)18(21(29)23(25,26)27)10-13-8-9-28-20(11-13)14-2-4-15(5-3-14)22(30)31/h2-9,11-12,18,21,29H,10H2,1H3,(H,30,31)
InChIKeyGCIAFPVBJIEEKZ-UHFFFAOYSA-N
XLogP5.36
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid (CID 68734271) is 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid is COc1ccc(C(Cc2ccnc(-c3ccc(C(=O)O)cc3)c2)C(O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid?
The InChIKey is GCIAFPVBJIEEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)12-16)18(21(29)23(25,26)27)10-13-8-9-28-20(11-13)14-2-4-15(5-3-14)22(30)31/h2-9,11-12,18,21,29H,10H2,1H3,(H,30,31).
What are the key properties of 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid?
4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid has a molecular weight of 465.86 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 68734271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).