4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid

C33H34N2O5 — CID 118434861

About 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid

4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 118434861) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
• PubChem CID: 118434861
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
• SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H34N2O5/c1-23-29(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-15-28(20-34-17-18-35-24(2)36)32(19-30)40-21-25-11-13-27(14-12-25)33(37)38/h3-16,19,34H,17-18,20-22H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: ALGGADHWZKMJAV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid (CID 118434861) is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?

The InChIKey is ALGGADHWZKMJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-23-29(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-15-28(20-34-17-18-35-24(2)36)32(19-30)40-21-25-11-13-27(14-12-25)33(37)38/h3-16,19,34H,17-18,20-22H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?

4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 538.64 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 118434861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).