2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C26H21F3O8 — CID 21084291

IUPAC2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(Oc1ccc2c(c1)OCO2)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H21F3O8/c1-25(23(30)31,37-19-11-12-20-21(13-19)35-15-34-20)22(36-24(32)26(27,28)29)17-7-9-18(10-8-17)33-14-16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,30,31)
InChIKeyLPQGFCDMIVCMPS-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.06
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 21084291) has the molecular formula C26H21F3O8 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID21084291
Molecular FormulaC26H21F3O8
Molecular Weight518.44 g/mol
Exact Mass518.12
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(Oc1ccc2c(c1)OCO2)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H21F3O8/c1-25(23(30)31,37-19-11-12-20-21(13-19)35-15-34-20)22(36-24(32)26(27,28)29)17-7-9-18(10-8-17)33-14-16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,30,31)
InChIKeyLPQGFCDMIVCMPS-UHFFFAOYSA-N
XLogP5.06
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 21084291) is 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is CC(Oc1ccc2c(c1)OCO2)(C(=O)O)C(OC(=O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is LPQGFCDMIVCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O8/c1-25(23(30)31,37-19-11-12-20-21(13-19)35-15-34-20)22(36-24(32)26(27,28)29)17-7-9-18(10-8-17)33-14-16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 518.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 21084291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).