3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid

C22H21ClN2O6 — CID 46190839

IUPAC3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
SMILESCOc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN2O6/c1-28-17-13-18(29-2)25-21(24-17)31-19(20(26)27)22(30-3,14-7-5-4-6-8-14)15-9-11-16(23)12-10-15/h4-13,19H,1-3H3,(H,26,27)
InChIKeyJTNGHWCOAKBQPP-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.57
Rot. Bonds9

About 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid

3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid (PubChem CID 46190839) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
PubChem CID46190839
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
SMILESCOc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN2O6/c1-28-17-13-18(29-2)25-21(24-17)31-19(20(26)27)22(30-3,14-7-5-4-6-8-14)15-9-11-16(23)12-10-15/h4-13,19H,1-3H3,(H,26,27)
InChIKeyJTNGHWCOAKBQPP-UHFFFAOYSA-N
XLogP3.57
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid (CID 46190839) is 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid is COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid?
The InChIKey is JTNGHWCOAKBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-28-17-13-18(29-2)25-21(24-17)31-19(20(26)27)22(30-3,14-7-5-4-6-8-14)15-9-11-16(23)12-10-15/h4-13,19H,1-3H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid?
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid has a molecular weight of 444.87 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid is sourced from PubChem (CID 46190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).