3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid

C28H23F3N2O5 — CID 142653066

IUPAC3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H23F3N2O5/c1-36-23-17-22(18-13-15-21(16-14-18)28(29,30)31)32-26(33-23)38-24(25(34)35)27(37-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,24H,1-2H3,(H,34,35)
InChIKeyVBLFABKYYBIUBL-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.59
Rot. Bonds9

About 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid

3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid (PubChem CID 142653066) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
PubChem CID142653066
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H23F3N2O5/c1-36-23-17-22(18-13-15-21(16-14-18)28(29,30)31)32-26(33-23)38-24(25(34)35)27(37-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,24H,1-2H3,(H,34,35)
InChIKeyVBLFABKYYBIUBL-UHFFFAOYSA-N
XLogP5.59
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
3-(2-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190769
2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 162537578
3-acetamido-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 151547669
(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
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
methyl 2-[(2,6-dimethoxy-4-pyridinyl)oxy]-3-methoxy-3,3-diphenylpropanoate
CID 46892088
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
CID 89145041
(2S)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 41068863

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The IUPAC name of 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid (CID 142653066) is 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The canonical SMILES for 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid is COc1cc(-c2ccc(C(F)(F)F)cc2)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The InChIKey is VBLFABKYYBIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-36-23-17-22(18-13-15-21(16-14-18)28(29,30)31)32-26(33-23)38-24(25(34)35)27(37-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,24H,1-2H3,(H,34,35).
What are the key properties of 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid has a molecular weight of 524.50 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 142653066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).