tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate

C22H25ClF3NO4 — CID 25254294

IUPACtert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate
SMILESCc1cc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H25ClF3NO4/c1-13-10-15(8-9-27-13)21(29,22(24,25)26)14(2)17-7-6-16(11-18(17)23)30-12-19(28)31-20(3,4)5/h6-11,14,29H,12H2,1-5H3
InChIKeyPVEUUMMKIONGQN-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate

tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate (PubChem CID 25254294) has the molecular formula C22H25ClF3NO4 and a molecular weight of 459.89 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate
PubChem CID25254294
Molecular FormulaC22H25ClF3NO4
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Nametert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate
SMILESCc1cc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H25ClF3NO4/c1-13-10-15(8-9-27-13)21(29,22(24,25)26)14(2)17-7-6-16(11-18(17)23)30-12-19(28)31-20(3,4)5/h6-11,14,29H,12H2,1-5H3
InChIKeyPVEUUMMKIONGQN-UHFFFAOYSA-N
XLogP5.32
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate with MolForge

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Related Compounds

3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
CID 86629103
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023790
methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
CID 57421267
[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
CID 90214684
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
CID 160749955
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate (CID 25254294) is tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate is Cc1cc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate?
The InChIKey is PVEUUMMKIONGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4/c1-13-10-15(8-9-27-13)21(29,22(24,25)26)14(2)17-7-6-16(11-18(17)23)30-12-19(28)31-20(3,4)5/h6-11,14,29H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate?
tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate has a molecular weight of 459.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate is sourced from PubChem (CID 25254294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).