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

C24H21ClF3NO4 — CID 46940644

IUPAC4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3NO4/c1-14-11-18(9-10-29-14)23(32,24(26,27)28)15(2)20-8-7-19(12-21(20)25)33-13-16-3-5-17(6-4-16)22(30)31/h3-12,15,32H,13H2,1-2H3,(H,30,31)
InChIKeyGAHUMGDJLCQVQM-UHFFFAOYSA-N
MW479.88 g/mol
LogP5.87
Rot. Bonds7

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

4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 46940644) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid
PubChem CID46940644
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3NO4/c1-14-11-18(9-10-29-14)23(32,24(26,27)28)15(2)20-8-7-19(12-21(20)25)33-13-16-3-5-17(6-4-16)22(30)31/h3-12,15,32H,13H2,1-2H3,(H,30,31)
InChIKeyGAHUMGDJLCQVQM-UHFFFAOYSA-N
XLogP5.87
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid (CID 46940644) is 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is GAHUMGDJLCQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-14-11-18(9-10-29-14)23(32,24(26,27)28)15(2)20-8-7-19(12-21(20)25)33-13-16-3-5-17(6-4-16)22(30)31/h3-12,15,32H,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid?
4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 479.88 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 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-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 46940644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).