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

C27H25F3O7 — CID 58801817

IUPACmethyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)C(C)(Oc1ccccc1OC)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H25F3O7/c1-26(24(31)34-3,37-22-12-8-7-11-21(22)33-2)23(36-25(32)27(28,29)30)19-13-15-20(16-14-19)35-17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3
InChIKeyLCBYGYGSRCHIEY-UHFFFAOYSA-N
MW518.48 g/mol
LogP5.43
Rot. Bonds10

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

methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 58801817) has the molecular formula C27H25F3O7 and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID58801817
Molecular FormulaC27H25F3O7
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Namemethyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)C(C)(Oc1ccccc1OC)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H25F3O7/c1-26(24(31)34-3,37-22-12-8-7-11-21(22)33-2)23(36-25(32)27(28,29)30)19-13-15-20(16-14-19)35-17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3
InChIKeyLCBYGYGSRCHIEY-UHFFFAOYSA-N
XLogP5.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 58801817) is methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is COC(=O)C(C)(Oc1ccccc1OC)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is LCBYGYGSRCHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O7/c1-26(24(31)34-3,37-22-12-8-7-11-21(22)33-2)23(36-25(32)27(28,29)30)19-13-15-20(16-14-19)35-17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3.
What are the key properties of methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 518.48 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 58801817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).