2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid

C36H36N2O6 — CID 166044916

About 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid

2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid (PubChem CID 166044916) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid
• PubChem CID: 166044916
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid
• SMILES: CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc2c(cnn2C(OCC)C(=O)O)c1
• InChI: InChI=1S/C36H36N2O6/c1-3-9-28-22-29(34(39)27-14-12-26(13-15-27)25-10-6-5-7-11-25)16-19-33(28)44-21-8-20-43-31-17-18-32-30(23-31)24-37-38(32)35(36(40)41)42-4-2/h5-7,10-19,22-24,35H,3-4,8-9,20-21H2,1-2H3,(H,40,41)
• InChIKey: IXRSXLKLMAISTC-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	7.35
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-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid?

The IUPAC name of 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid (CID 166044916) is 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid.

What is the SMILES notation for 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid?

The canonical SMILES for 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid is CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc2c(cnn2C(OCC)C(=O)O)c1.

What is the InChIKey of 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid?

The InChIKey is IXRSXLKLMAISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-3-9-28-22-29(34(39)27-14-12-26(13-15-27)25-10-6-5-7-11-25)16-19-33(28)44-21-8-20-43-31-17-18-32-30(23-31)24-37-38(32)35(36(40)41)42-4-2/h5-7,10-19,22-24,35H,3-4,8-9,20-21H2,1-2H3,(H,40,41).

What are the key properties of 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid?

2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid has a molecular weight of 592.69 g/mol, XLogP of 7.35, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid is sourced from PubChem (CID 166044916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).