methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

C19H17F3O5 — CID 143068532

IUPACmethyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)CC(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H17F3O5/c1-25-17(23)11-16(27-18(24)19(20,21)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3
InChIKeyVCJRJRJOYCAQBJ-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.98
Rot. Bonds7

About methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 143068532) has the molecular formula C19H17F3O5 and a molecular weight of 382.33 g/mol. Its IUPAC name is methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID143068532
Molecular FormulaC19H17F3O5
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Namemethyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)CC(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H17F3O5/c1-25-17(23)11-16(27-18(24)19(20,21)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3
InChIKeyVCJRJRJOYCAQBJ-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 21084310
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
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-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 143068532) is methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is COC(=O)CC(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is VCJRJRJOYCAQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5/c1-25-17(23)11-16(27-18(24)19(20,21)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3.
What are the key properties of methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 382.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 143068532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).