2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol

C36H43NO2 — CID 153466682

About 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol

2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol (PubChem CID 153466682) has the molecular formula C36H43NO2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol.

Molecular Properties

• Compound Name: 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
• PubChem CID: 153466682
• Molecular Formula: C36H43NO2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.33
• IUPAC Name: 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
• SMILES: CCc1ccc(OCCCN(C)c2c(C(C)C)cccc2C(C)C)c(-c2cccc(-c3ccccc3)c2O)c1
• InChI: InChI=1S/C36H43NO2/c1-7-27-20-21-34(33(24-27)32-19-12-18-31(36(32)38)28-14-9-8-10-15-28)39-23-13-22-37(6)35-29(25(2)3)16-11-17-30(35)26(4)5/h8-12,14-21,24-26,38H,7,13,22-23H2,1-6H3
• InChIKey: WVCJQBLTHCAXAH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol?

The IUPAC name of 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol (CID 153466682) is 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol.

What is the SMILES notation for 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol?

The canonical SMILES for 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol is CCc1ccc(OCCCN(C)c2c(C(C)C)cccc2C(C)C)c(-c2cccc(-c3ccccc3)c2O)c1.

What is the InChIKey of 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol?

The InChIKey is WVCJQBLTHCAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO2/c1-7-27-20-21-34(33(24-27)32-19-12-18-31(36(32)38)28-14-9-8-10-15-28)39-23-13-22-37(6)35-29(25(2)3)16-11-17-30(35)26(4)5/h8-12,14-21,24-26,38H,7,13,22-23H2,1-6H3.

What are the key properties of 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol?

2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol has a molecular weight of 521.75 g/mol, XLogP of 9.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol is sourced from PubChem (CID 153466682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).