1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate

C43H32F15NO12 — CID 156725747

About 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate

1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate (PubChem CID 156725747) has the molecular formula C43H32F15NO12 and a molecular weight of 1039.69 g/mol. Its IUPAC name is 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate
• PubChem CID: 156725747
• Molecular Formula: C43H32F15NO12
• Molecular Weight: 1039.69 g/mol
• Exact Mass: 1039.17
• IUPAC Name: 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate
• SMILES: O=C(CCCCNC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COC(=O)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1
• InChI: InChI=1S/C43H32F15NO12/c44-25-28(47)34(53)40(35(54)29(25)48)69-21(61)9-12-65-16-43(59-11-5-4-8-20(60)67-15-19-6-2-1-3-7-19,17-66-13-10-22(62)70-41-36(55)30(49)26(45)31(50)37(41)56)18-68-23(63)14-24(64)71-42-38(57)32(51)27(46)33(52)39(42)58/h1-3,6-7,59H,4-5,8-18H2
• InChIKey: VVRZTPHWYMTDRZ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.69
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate?

The IUPAC name of 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate (CID 156725747) is 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate.

What is the SMILES notation for 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate?

The canonical SMILES for 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate is O=C(CCCCNC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COC(=O)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1.

What is the InChIKey of 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate?

The InChIKey is VVRZTPHWYMTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F15NO12/c44-25-28(47)34(53)40(35(54)29(25)48)69-21(61)9-12-65-16-43(59-11-5-4-8-20(60)67-15-19-6-2-1-3-7-19,17-66-13-10-22(62)70-41-36(55)30(49)26(45)31(50)37(41)56)18-68-23(63)14-24(64)71-42-38(57)32(51)27(46)33(52)39(42)58/h1-3,6-7,59H,4-5,8-18H2.

What are the key properties of 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate?

1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate has a molecular weight of 1039.69 g/mol, XLogP of 7.88, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate is sourced from PubChem (CID 156725747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).