3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid

C30H29ClN2O4 — CID 18756226

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

3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid (PubChem CID 18756226) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
• PubChem CID: 18756226
• Molecular Formula: C30H29ClN2O4
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
• SMILES: Cc1cc(C)nc(OC(C(=O)O)C(OCCCc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H29ClN2O4/c1-21-20-22(2)33-29(32-21)37-27(28(34)35)30(24-11-5-3-6-12-24,25-13-7-4-8-14-25)36-19-9-10-23-15-17-26(31)18-16-23/h3-8,11-18,20,27H,9-10,19H2,1-2H3,(H,34,35)
• InChIKey: GHRYMWXNXYJXDK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid (CID 18756226) is 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid.

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

The canonical SMILES for 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid is Cc1cc(C)nc(OC(C(=O)O)C(OCCCc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is GHRYMWXNXYJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-21-20-22(2)33-29(32-21)37-27(28(34)35)30(24-11-5-3-6-12-24,25-13-7-4-8-14-25)36-19-9-10-23-15-17-26(31)18-16-23/h3-8,11-18,20,27H,9-10,19H2,1-2H3,(H,34,35).

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

3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid has a molecular weight of 517.03 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 18756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).