[4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid

C41H35O7P — CID 58750882

About [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid

[4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid (PubChem CID 58750882) has the molecular formula C41H35O7P and a molecular weight of 670.70 g/mol. Its IUPAC name is [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid
• PubChem CID: 58750882
• Molecular Formula: C41H35O7P
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.21
• IUPAC Name: [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid
• SMILES: COc1ccc(C(C)(c2ccc(Oc3ccc(C)cc3)cc2)c2ccc(Oc3ccc(C(=O)c4ccc(P(=O)(O)O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C41H35O7P/c1-28-4-16-35(17-5-28)47-37-22-12-32(13-23-37)41(2,31-10-20-34(46-3)21-11-31)33-14-24-38(25-15-33)48-36-18-6-29(7-19-36)40(42)30-8-26-39(27-9-30)49(43,44)45/h4-27H,1-3H3,(H2,43,44,45)
• InChIKey: KMCRLDYDKHXLFG-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid?

The IUPAC name of [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid (CID 58750882) is [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid.

What is the SMILES notation for [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid?

The canonical SMILES for [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid is COc1ccc(C(C)(c2ccc(Oc3ccc(C)cc3)cc2)c2ccc(Oc3ccc(C(=O)c4ccc(P(=O)(O)O)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid?

The InChIKey is KMCRLDYDKHXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35O7P/c1-28-4-16-35(17-5-28)47-37-22-12-32(13-23-37)41(2,31-10-20-34(46-3)21-11-31)33-14-24-38(25-15-33)48-36-18-6-29(7-19-36)40(42)30-8-26-39(27-9-30)49(43,44)45/h4-27H,1-3H3,(H2,43,44,45).

What are the key properties of [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid?

[4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid has a molecular weight of 670.70 g/mol, XLogP of 8.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methylphenoxy)phenyl]ethyl]phenoxy]benzoyl]phenyl]phosphonic acid is sourced from PubChem (CID 58750882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).