2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C25H20F4O6 — CID 21084310

IUPAC2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(Oc1ccc(F)cc1)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20F4O6/c1-24(22(30)31,35-20-13-9-18(26)10-14-20)21(34-23(32)25(27,28)29)17-7-11-19(12-8-17)33-15-16-5-3-2-4-6-16/h2-14,21H,15H2,1H3,(H,30,31)
InChIKeyBMKJXGVUXJFYFQ-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.47
Rot. Bonds9

About 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 21084310) has the molecular formula C25H20F4O6 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID21084310
Molecular FormulaC25H20F4O6
Molecular Weight492.42 g/mol
Exact Mass492.12
IUPAC Name2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(Oc1ccc(F)cc1)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20F4O6/c1-24(22(30)31,35-20-13-9-18(26)10-14-20)21(34-23(32)25(27,28)29)17-7-11-19(12-8-17)33-15-16-5-3-2-4-6-16/h2-14,21H,15H2,1H3,(H,30,31)
InChIKeyBMKJXGVUXJFYFQ-UHFFFAOYSA-N
XLogP5.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69354009
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-phenylmethoxypropanoate
CID 10925783
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
[2-hydroxy-2-methyl-1-[4-(4-phenylmethoxyphenyl)phenyl]propyl] 2-phenylmethoxyacetate
CID 129088186
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
(1R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethanol
CID 63364366
1-fluoro-4-(phenoxymethyl)benzene
CID 957495

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 21084310) is 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is CC(Oc1ccc(F)cc1)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is BMKJXGVUXJFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4O6/c1-24(22(30)31,35-20-13-9-18(26)10-14-20)21(34-23(32)25(27,28)29)17-7-11-19(12-8-17)33-15-16-5-3-2-4-6-16/h2-14,21H,15H2,1H3,(H,30,31).
What are the key properties of 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 492.42 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 21084310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).