[4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate

C47H41NO2 — CID 150442471

About [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate

[4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate (PubChem CID 150442471) has the molecular formula C47H41NO2 and a molecular weight of 651.85 g/mol. Its IUPAC name is [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate.

Molecular Properties

• Compound Name: [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate
• PubChem CID: 150442471
• Molecular Formula: C47H41NO2
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.31
• IUPAC Name: [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate
• SMILES: CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)c(-c2ccc(C)cc2)c1
• InChI: InChI=1S/C47H41NO2/c1-5-34-22-23-38(32(2)3)30-43(34)39-26-29-46(44(31-39)36-20-18-33(4)19-21-36)50-47(49)37-24-27-41(28-25-37)48(40-14-7-6-8-15-40)45-17-11-13-35-12-9-10-16-42(35)45/h6-32H,5H2,1-4H3
• InChIKey: HMBIIVIKLRACAC-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate?

The IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate (CID 150442471) is [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate.

What is the SMILES notation for [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate?

The canonical SMILES for [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate is CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)c(-c2ccc(C)cc2)c1.

What is the InChIKey of [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate?

The InChIKey is HMBIIVIKLRACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41NO2/c1-5-34-22-23-38(32(2)3)30-43(34)39-26-29-46(44(31-39)36-20-18-33(4)19-21-36)50-47(49)37-24-27-41(28-25-37)48(40-14-7-6-8-15-40)45-17-11-13-35-12-9-10-16-42(35)45/h6-32H,5H2,1-4H3.

What are the key properties of [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate?

[4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate has a molecular weight of 651.85 g/mol, XLogP of 12.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate is sourced from PubChem (CID 150442471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).