2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol

C50H40O4 — CID 140958789

About 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol

2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol (PubChem CID 140958789) has the molecular formula C50H40O4 and a molecular weight of 704.87 g/mol. Its IUPAC name is 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol
• PubChem CID: 140958789
• Molecular Formula: C50H40O4
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.29
• IUPAC Name: 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol
• SMILES: C=CCC(COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O)COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O
• InChI: InChI=1S/C50H40O4/c1-2-15-34(32-53-47-30-9-7-22-41(47)45-28-13-26-43(49(45)51)39-24-11-18-35-16-3-5-20-37(35)39)33-54-48-31-10-8-23-42(48)46-29-14-27-44(50(46)52)40-25-12-19-36-17-4-6-21-38(36)40/h2-14,16-31,34,51-52H,1,15,32-33H2
• InChIKey: JJNPXXNKEQBFNV-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?

The IUPAC name of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol (CID 140958789) is 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol.

What is the SMILES notation for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?

The canonical SMILES for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol is C=CCC(COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O)COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O.

What is the InChIKey of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?

The InChIKey is JJNPXXNKEQBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40O4/c1-2-15-34(32-53-47-30-9-7-22-41(47)45-28-13-26-43(49(45)51)39-24-11-18-35-16-3-5-20-37(35)39)33-54-48-31-10-8-23-42(48)46-29-14-27-44(50(46)52)40-25-12-19-36-17-4-6-21-38(36)40/h2-14,16-31,34,51-52H,1,15,32-33H2.

What are the key properties of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?

2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol has a molecular weight of 704.87 g/mol, XLogP of 12.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol is sourced from PubChem (CID 140958789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).