[(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate

C31H51N4O11P — CID 177451108

About [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate

[(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate (PubChem CID 177451108) has the molecular formula C31H51N4O11P and a molecular weight of 686.74 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate.

Molecular Properties

• Compound Name: [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate
• PubChem CID: 177451108
• Molecular Formula: C31H51N4O11P
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.33
• IUPAC Name: [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate
• SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C31H51N4O11P/c1-3-5-7-9-11-13-15-17-28(36)42-23-25(45-29(37)18-16-14-12-10-8-6-4-2)24-44-47(40,41)43-22-21-32-26-19-20-27(35(38)39)31-30(26)33-46-34-31/h19-20,25,32H,3-18,21-24H2,1-2H3,(H,40,41)/t25-/m1/s1
• InChIKey: PROCIEJWNNIJFL-RUZDIDTESA-N
• XLogP: 7.41
• TPSA: 202.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The IUPAC name of [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate (CID 177451108) is [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate.

What is the SMILES notation for [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The canonical SMILES for [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate is CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate?

The InChIKey is PROCIEJWNNIJFL-RUZDIDTESA-N. The full InChI is InChI=1S/C31H51N4O11P/c1-3-5-7-9-11-13-15-17-28(36)42-23-25(45-29(37)18-16-14-12-10-8-6-4-2)24-44-47(40,41)43-22-21-32-26-19-20-27(35(38)39)31-30(26)33-46-34-31/h19-20,25,32H,3-18,21-24H2,1-2H3,(H,40,41)/t25-/m1/s1.

What are the key properties of [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate?

[(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate has a molecular weight of 686.74 g/mol, XLogP of 7.41, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-decanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] decanoate is sourced from PubChem (CID 177451108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).