2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid

C21H20F3NO6 — CID 4207543

IUPAC2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
SMILESCCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccccc2C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO6/c1-3-25(17(26)15-7-5-6-8-16(15)18(27)28)14-11-9-13(10-12-14)20(30,21(22,23)24)19(29)31-4-2/h5-12,30H,3-4H2,1-2H3,(H,27,28)
InChIKeyXKDGNUFSZVXYDO-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.36
Rot. Bonds7

About 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid

2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid (PubChem CID 4207543) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
PubChem CID4207543
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
SMILESCCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccccc2C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO6/c1-3-25(17(26)15-7-5-6-8-16(15)18(27)28)14-11-9-13(10-12-14)20(30,21(22,23)24)19(29)31-4-2/h5-12,30H,3-4H2,1-2H3,(H,27,28)
InChIKeyXKDGNUFSZVXYDO-UHFFFAOYSA-N
XLogP3.36
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid (CID 4207543) is 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid is CCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccccc2C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid?
The InChIKey is XKDGNUFSZVXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-3-25(17(26)15-7-5-6-8-16(15)18(27)28)14-11-9-13(10-12-14)20(30,21(22,23)24)19(29)31-4-2/h5-12,30H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid?
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid has a molecular weight of 439.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 4207543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).