2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid

C28H28Cl2N4O4 — CID 69318444

About 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid

2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid (PubChem CID 69318444) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid
• PubChem CID: 69318444
• Molecular Formula: C28H28Cl2N4O4
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid
• SMILES: CC(C)c1ncc(CCCOc2nn(Cc3ccccc3)cc2CC(=O)O)c(Oc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C28H28Cl2N4O4/c1-18(2)26-31-15-20(27(32-26)38-24-11-10-22(29)14-23(24)30)9-6-12-37-28-21(13-25(35)36)17-34(33-28)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,14-15,17-18H,6,9,12-13,16H2,1-2H3,(H,35,36)
• InChIKey: IELNWXOYNJGJAM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid?

The IUPAC name of 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid (CID 69318444) is 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid.

What is the SMILES notation for 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid?

The canonical SMILES for 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid is CC(C)c1ncc(CCCOc2nn(Cc3ccccc3)cc2CC(=O)O)c(Oc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid?

The InChIKey is IELNWXOYNJGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-18(2)26-31-15-20(27(32-26)38-24-11-10-22(29)14-23(24)30)9-6-12-37-28-21(13-25(35)36)17-34(33-28)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,14-15,17-18H,6,9,12-13,16H2,1-2H3,(H,35,36).

What are the key properties of 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid?

2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid has a molecular weight of 555.46 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-3-[3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]propoxy]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 69318444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).