2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid

C31H32N2O5 — CID 18756206

About 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid

2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid (PubChem CID 18756206) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
• PubChem CID: 18756206
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
• SMILES: CCOc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
• InChI: InChI=1S/C31H32N2O5/c1-4-36-27-17-15-24(16-18-27)19-20-37-31(25-11-7-5-8-12-25,26-13-9-6-10-14-26)28(29(34)35)38-30-32-22(2)21-23(3)33-30/h5-18,21,28H,4,19-20H2,1-3H3,(H,34,35)
• InChIKey: SPSAWQZZHBTXMJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid (CID 18756206) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid is CCOc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid?

The InChIKey is SPSAWQZZHBTXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-4-36-27-17-15-24(16-18-27)19-20-37-31(25-11-7-5-8-12-25,26-13-9-6-10-14-26)28(29(34)35)38-30-32-22(2)21-23(3)33-30/h5-18,21,28H,4,19-20H2,1-3H3,(H,34,35).

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid?

2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 18756206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).