4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid

C23H19ClF3NO5 — CID 59508574

IUPAC4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H19ClF3NO5/c1-13(22(32,23(25,26)27)15-5-10-20(29)28(2)12-15)18-9-8-17(11-19(18)24)33-16-6-3-14(4-7-16)21(30)31/h3-13,32H,1-2H3,(H,30,31)/t13-,22-/m1/s1
InChIKeyVLOLKRAMFIVGSE-MCMMXHMISA-N
MW481.85 g/mol
LogP5.08
Rot. Bonds6

About 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid (PubChem CID 59508574) has the molecular formula C23H19ClF3NO5 and a molecular weight of 481.85 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid
PubChem CID59508574
Molecular FormulaC23H19ClF3NO5
Molecular Weight481.85 g/mol
Exact Mass481.09
IUPAC Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H19ClF3NO5/c1-13(22(32,23(25,26)27)15-5-10-20(29)28(2)12-15)18-9-8-17(11-19(18)24)33-16-6-3-14(4-7-16)21(30)31/h3-13,32H,1-2H3,(H,30,31)/t13-,22-/m1/s1
InChIKeyVLOLKRAMFIVGSE-MCMMXHMISA-N
XLogP5.08
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid (CID 59508574) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
The InChIKey is VLOLKRAMFIVGSE-MCMMXHMISA-N. The full InChI is InChI=1S/C23H19ClF3NO5/c1-13(22(32,23(25,26)27)15-5-10-20(29)28(2)12-15)18-9-8-17(11-19(18)24)33-16-6-3-14(4-7-16)21(30)31/h3-13,32H,1-2H3,(H,30,31)/t13-,22-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid has a molecular weight of 481.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59508574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).