(2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate

C27H33F5N2O7 — CID 166480079

About (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate

(2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate (PubChem CID 166480079) has the molecular formula C27H33F5N2O7 and a molecular weight of 592.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
• PubChem CID: 166480079
• Molecular Formula: C27H33F5N2O7
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.22
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
• SMILES: CC(C)(CNC(=O)CCCCCN1C(=O)C=CC1=O)OCC(C)(C)OCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H33F5N2O7/c1-26(2,14-33-16(35)8-6-5-7-12-34-17(36)9-10-18(34)37)40-15-27(3,4)39-13-11-19(38)41-25-23(31)21(29)20(28)22(30)24(25)32/h9-10H,5-8,11-15H2,1-4H3,(H,33,35)
• InChIKey: BOGXLVRVLUGDRR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate (CID 166480079) is (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate is CC(C)(CNC(=O)CCCCCN1C(=O)C=CC1=O)OCC(C)(C)OCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?

The InChIKey is BOGXLVRVLUGDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N2O7/c1-26(2,14-33-16(35)8-6-5-7-12-34-17(36)9-10-18(34)37)40-15-27(3,4)39-13-11-19(38)41-25-23(31)21(29)20(28)22(30)24(25)32/h9-10H,5-8,11-15H2,1-4H3,(H,33,35).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate has a molecular weight of 592.56 g/mol, XLogP of 3.87, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[1-[1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate is sourced from PubChem (CID 166480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).