2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid

C58H82F2NO14P — CID 25229603

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid (PubChem CID 25229603) has the molecular formula C58H82F2NO14P and a molecular weight of 1086.26 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
• PubChem CID: 25229603
• Molecular Formula: C58H82F2NO14P
• Molecular Weight: 1086.26 g/mol
• Exact Mass: 1085.54
• IUPAC Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70)
• InChIKey: JWQZJXQZJULNOV-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 225.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.26
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid?

The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid (CID 25229603) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid?

The InChIKey is JWQZJXQZJULNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70).

What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid?

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid has a molecular weight of 1086.26 g/mol, XLogP of 14.53, 41 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid is sourced from PubChem (CID 25229603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).