1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate

C44H55NO6 — CID 58571411

About 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate

1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate (PubChem CID 58571411) has the molecular formula C44H55NO6 and a molecular weight of 693.93 g/mol. Its IUPAC name is 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
• PubChem CID: 58571411
• Molecular Formula: C44H55NO6
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.40
• IUPAC Name: 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
• SMILES: CCOCCOCCOC(=O)C(C)CC(C(=O)OCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)cc1)C(C)C
• InChI: InChI=1S/C44H55NO6/c1-7-48-26-27-49-28-29-51-43(46)35(6)31-42(32(2)3)44(47)50-25-11-12-36-16-21-39(22-17-36)45(41-20-15-33(4)34(5)30-41)40-23-18-38(19-24-40)37-13-9-8-10-14-37/h8-10,13-24,30,32,35,42H,7,11-12,25-29,31H2,1-6H3
• InChIKey: AYYAPHXLGBZWND-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
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 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?

The IUPAC name of 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate (CID 58571411) is 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate.

What is the SMILES notation for 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?

The canonical SMILES for 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate is CCOCCOCCOC(=O)C(C)CC(C(=O)OCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)cc1)C(C)C.

What is the InChIKey of 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?

The InChIKey is AYYAPHXLGBZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55NO6/c1-7-48-26-27-49-28-29-51-43(46)35(6)31-42(32(2)3)44(47)50-25-11-12-36-16-21-39(22-17-36)45(41-20-15-33(4)34(5)30-41)40-23-18-38(19-24-40)37-13-9-8-10-14-37/h8-10,13-24,30,32,35,42H,7,11-12,25-29,31H2,1-6H3.

What are the key properties of 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?

1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate has a molecular weight of 693.93 g/mol, XLogP of 9.81, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate is sourced from PubChem (CID 58571411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).