11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid

C114H164F3O17P — CID 102292796

About 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid

11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid (PubChem CID 102292796) has the molecular formula C114H164F3O17P and a molecular weight of 1894.52 g/mol. Its IUPAC name is 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid.

Molecular Properties

• Compound Name: 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid
• PubChem CID: 102292796
• Molecular Formula: C114H164F3O17P
• Molecular Weight: 1894.52 g/mol
• Exact Mass: 1893.17
• IUPAC Name: 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)OCCCCCCCCCCCOc3cc(C(=O)OCCCCCCCCCCCP(=O)(O)O)cc(OCCCCCCCCCCCOC(=O)c4ccc(-c5ccc(OCCCCCCCC)c(F)c5)cc4)c3OCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCC)c(F)c4)cc3)cc2)cc1F
• InChI: InChI=1S/C114H164F3O17P/c1-4-7-10-13-36-47-76-125-105-73-70-98(87-102(105)115)92-58-64-95(65-59-92)111(118)131-82-53-42-31-23-16-20-28-39-50-79-128-108-90-101(114(121)134-85-56-45-34-26-19-27-35-46-57-86-135(122,123)124)91-109(129-80-51-40-29-21-17-24-32-43-54-83-132-112(119)96-66-60-93(61-67-96)99-71-74-106(103(116)88-99)126-77-48-37-14-11-8-5-2)110(108)130-81-52-41-30-22-18-25-33-44-55-84-133-113(120)97-68-62-94(63-69-97)100-72-75-107(104(117)89-100)127-78-49-38-15-12-9-6-3/h58-75,87-91H,4-57,76-86H2,1-3H3,(H2,122,123,124)
• InChIKey: OXZKROJEJYKCLC-UHFFFAOYSA-N
• XLogP: 32.41
• TPSA: 218.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.52
LogP ≤ 5	32.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid?

The IUPAC name of 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid (CID 102292796) is 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid.

What is the SMILES notation for 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid?

The canonical SMILES for 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)OCCCCCCCCCCCOc3cc(C(=O)OCCCCCCCCCCCP(=O)(O)O)cc(OCCCCCCCCCCCOC(=O)c4ccc(-c5ccc(OCCCCCCCC)c(F)c5)cc4)c3OCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(OCCCCCCCC)c(F)c4)cc3)cc2)cc1F.

What is the InChIKey of 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid?

The InChIKey is OXZKROJEJYKCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H164F3O17P/c1-4-7-10-13-36-47-76-125-105-73-70-98(87-102(105)115)92-58-64-95(65-59-92)111(118)131-82-53-42-31-23-16-20-28-39-50-79-128-108-90-101(114(121)134-85-56-45-34-26-19-27-35-46-57-86-135(122,123)124)91-109(129-80-51-40-29-21-17-24-32-43-54-83-132-112(119)96-66-60-93(61-67-96)99-71-74-106(103(116)88-99)126-77-48-37-14-11-8-5-2)110(108)130-81-52-41-30-22-18-25-33-44-55-84-133-113(120)97-68-62-94(63-69-97)100-72-75-107(104(117)89-100)127-78-49-38-15-12-9-6-3/h58-75,87-91H,4-57,76-86H2,1-3H3,(H2,122,123,124).

What are the key properties of 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid?

11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid has a molecular weight of 1894.52 g/mol, XLogP of 32.41, 82 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid is sourced from PubChem (CID 102292796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).