3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid

C22H23F3O5 — CID 10836074

IUPAC3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)(Oc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C22H23F3O5/c1-4-29-20(28)21(19(26)27,30-18-10-8-16(9-11-18)14(2)3)13-15-6-5-7-17(12-15)22(23,24)25/h5-12,14H,4,13H2,1-3H3,(H,26,27)
InChIKeyYHDIYSSZSIZUJP-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.84
Rot. Bonds8

About 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid

3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 10836074) has the molecular formula C22H23F3O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID10836074
Molecular FormulaC22H23F3O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)(Oc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C22H23F3O5/c1-4-29-20(28)21(19(26)27,30-18-10-8-16(9-11-18)14(2)3)13-15-6-5-7-17(12-15)22(23,24)25/h5-12,14H,4,13H2,1-3H3,(H,26,27)
InChIKeyYHDIYSSZSIZUJP-UHFFFAOYSA-N
XLogP4.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 10836074) is 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid is CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)(Oc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is YHDIYSSZSIZUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5/c1-4-29-20(28)21(19(26)27,30-18-10-8-16(9-11-18)14(2)3)13-15-6-5-7-17(12-15)22(23,24)25/h5-12,14H,4,13H2,1-3H3,(H,26,27).
What are the key properties of 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid?
3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 424.42 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 10836074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).