3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid

C26H28N2O7 — CID 23000154

IUPAC3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)nc(OC(C(=O)O)C(OCC(C)(C)C(=O)O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H28N2O7/c1-17-15-20(33-4)28-24(27-17)35-21(22(29)30)26(18-11-7-5-8-12-18,19-13-9-6-10-14-19)34-16-25(2,3)23(31)32/h5-15,21H,16H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyMYCIFULLLOVNHX-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.70
Rot. Bonds11

About 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid

3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid (PubChem CID 23000154) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
PubChem CID23000154
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)nc(OC(C(=O)O)C(OCC(C)(C)C(=O)O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H28N2O7/c1-17-15-20(33-4)28-24(27-17)35-21(22(29)30)26(18-11-7-5-8-12-18,19-13-9-6-10-14-19)34-16-25(2,3)23(31)32/h5-15,21H,16H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyMYCIFULLLOVNHX-UHFFFAOYSA-N
XLogP3.70
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-amino-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 15860373
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855
3-(2-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190769
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid (CID 23000154) is 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid is COc1cc(C)nc(OC(C(=O)O)C(OCC(C)(C)C(=O)O)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid?
The InChIKey is MYCIFULLLOVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-17-15-20(33-4)28-24(27-17)35-21(22(29)30)26(18-11-7-5-8-12-18,19-13-9-6-10-14-19)34-16-25(2,3)23(31)32/h5-15,21H,16H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid?
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid has a molecular weight of 480.52 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 23000154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).