4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

C23H18ClF4NO5 — CID 66699132

About 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 66699132) has the molecular formula C23H18ClF4NO5 and a molecular weight of 499.84 g/mol. Its IUPAC name is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• PubChem CID: 66699132
• Molecular Formula: C23H18ClF4NO5
• Molecular Weight: 499.84 g/mol
• Exact Mass: 499.08
• IUPAC Name: 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
• SMILES: Cc1cc(C(O)(C(C)c2ccc(Oc3ccc(C(=O)O)c(F)c3)cc2Cl)C(F)(F)F)c[nH]c1=O
• InChI: InChI=1S/C23H18ClF4NO5/c1-11-7-13(10-29-20(11)30)22(33,23(26,27)28)12(2)16-5-3-14(8-18(16)24)34-15-4-6-17(21(31)32)19(25)9-15/h3-10,12,33H,1-2H3,(H,29,30)(H,31,32)
• InChIKey: NCGWQDQGUQXHDM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 99.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 66699132) is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3ccc(C(=O)O)c(F)c3)cc2Cl)C(F)(F)F)c[nH]c1=O.

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

The InChIKey is NCGWQDQGUQXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO5/c1-11-7-13(10-29-20(11)30)22(33,23(26,27)28)12(2)16-5-3-14(8-18(16)24)34-15-4-6-17(21(31)32)19(25)9-15/h3-10,12,33H,1-2H3,(H,29,30)(H,31,32).

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

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 499.84 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 66699132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).