3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid

C23H19ClF3NO4 — CID 46940110

IUPAC3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO4/c1-13-10-16(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-18(12-20(19)24)32-17-5-3-4-15(11-17)21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyRIRRNYIJAMNESM-UHFFFAOYSA-N
MW465.86 g/mol
LogP6.09
Rot. Bonds6

About 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid

3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid (PubChem CID 46940110) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
PubChem CID46940110
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO4/c1-13-10-16(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-18(12-20(19)24)32-17-5-3-4-15(11-17)21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyRIRRNYIJAMNESM-UHFFFAOYSA-N
XLogP6.09
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid (CID 46940110) is 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The InChIKey is RIRRNYIJAMNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-13-10-16(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-18(12-20(19)24)32-17-5-3-4-15(11-17)21(29)30/h3-12,14,31H,1-2H3,(H,29,30).
What are the key properties of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid has a molecular weight of 465.86 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 46940110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).