2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid

C36H38N2O6 — CID 166082031

About 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid

2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid (PubChem CID 166082031) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid
• PubChem CID: 166082031
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid
• SMILES: [H]/N=C/c1cc(OCCCOc2ccc(C(=O)c3ccc(-c4ccccc4)cc3)cc2CCC)ccc1NC(OCC)C(=O)O
• InChI: InChI=1S/C36H38N2O6/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)38-35(36(40)41)42-4-2/h5-7,10-19,22-24,35,37-38H,3-4,8-9,20-21H2,1-2H3,(H,40,41)/b37-24+
• InChIKey: UNMNDBKIVYEWTO-HWLOXFRGSA-N
• XLogP: 7.24
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid?

The IUPAC name of 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid (CID 166082031) is 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid.

What is the SMILES notation for 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid?

The canonical SMILES for 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid is [H]/N=C/c1cc(OCCCOc2ccc(C(=O)c3ccc(-c4ccccc4)cc3)cc2CCC)ccc1NC(OCC)C(=O)O.

What is the InChIKey of 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid?

The InChIKey is UNMNDBKIVYEWTO-HWLOXFRGSA-N. The full InChI is InChI=1S/C36H38N2O6/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)38-35(36(40)41)42-4-2/h5-7,10-19,22-24,35,37-38H,3-4,8-9,20-21H2,1-2H3,(H,40,41)/b37-24+.

What are the key properties of 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid?

2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid has a molecular weight of 594.71 g/mol, XLogP of 7.24, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid is sourced from PubChem (CID 166082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).