2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid

C23H18Cl2F3NO5 — CID 59508560

About 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid

2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid (PubChem CID 59508560) has the molecular formula C23H18Cl2F3NO5 and a molecular weight of 516.30 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid
• PubChem CID: 59508560
• Molecular Formula: C23H18Cl2F3NO5
• Molecular Weight: 516.30 g/mol
• Exact Mass: 515.05
• IUPAC Name: 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid
• SMILES: C[C@@H](c1cc(Oc2ccc(Cl)c(C(=O)O)c2)ccc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
• InChI: InChI=1S/C23H18Cl2F3NO5/c1-12(22(33,23(26,27)28)13-3-8-20(30)29(2)11-13)16-9-14(4-6-18(16)24)34-15-5-7-19(25)17(10-15)21(31)32/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
• InChIKey: PJPSPYWDVKRKLJ-YTEVENLXSA-N
• XLogP: 5.74
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The IUPAC name of 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid (CID 59508560) is 2-chloro-5-[4-chloro-3-[(2S,3S)-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 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The canonical SMILES for 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid is C[C@@H](c1cc(Oc2ccc(Cl)c(C(=O)O)c2)ccc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.

What is the InChIKey of 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

The InChIKey is PJPSPYWDVKRKLJ-YTEVENLXSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO5/c1-12(22(33,23(26,27)28)13-3-8-20(30)29(2)11-13)16-9-14(4-6-18(16)24)34-15-5-7-19(25)17(10-15)21(31)32/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1.

What are the key properties of 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid?

2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid has a molecular weight of 516.30 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59508560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).