(2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate

C65H92F4N2O21 — CID 159555453

About (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate

(2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate (PubChem CID 159555453) has the molecular formula C65H92F4N2O21 and a molecular weight of 1313.44 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate
• PubChem CID: 159555453
• Molecular Formula: C65H92F4N2O21
• Molecular Weight: 1313.44 g/mol
• Exact Mass: 1312.61
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate
• SMILES: CC(C)(C)OC(=O)COc1ccc(CC(CC(=O)CCOCCOCCOCCOCCCC(=O)C(Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)Oc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C65H92F4N2O21/c1-63(2,3)90-56(75)43-87-49-16-12-45(13-17-49)39-47(61(77)89-60-58(68)51(66)42-52(67)59(60)69)41-48(72)20-24-80-28-32-84-36-35-83-31-27-79-23-10-11-54(73)53(40-46-14-18-50(19-15-46)88-44-57(76)91-64(4,5)6)71-55(74)21-25-81-29-33-85-37-38-86-34-30-82-26-22-70-62(78)92-65(7,8)9/h12-19,42,47,53H,10-11,20-41,43-44H2,1-9H3,(H,70,78)(H,71,74)
• InChIKey: MFXWFZMTXOKJIC-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 272.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.44
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate (CID 159555453) is (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate is CC(C)(C)OC(=O)COc1ccc(CC(CC(=O)CCOCCOCCOCCOCCCC(=O)C(Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)Oc2c(F)c(F)cc(F)c2F)cc1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate?

The InChIKey is MFXWFZMTXOKJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H92F4N2O21/c1-63(2,3)90-56(75)43-87-49-16-12-45(13-17-49)39-47(61(77)89-60-58(68)51(66)42-52(67)59(60)69)41-48(72)20-24-80-28-32-84-36-35-83-31-27-79-23-10-11-54(73)53(40-46-14-18-50(19-15-46)88-44-57(76)91-64(4,5)6)71-55(74)21-25-81-29-33-85-37-38-86-34-30-82-26-22-70-62(78)92-65(7,8)9/h12-19,42,47,53H,10-11,20-41,43-44H2,1-9H3,(H,70,78)(H,71,74).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate?

(2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate has a molecular weight of 1313.44 g/mol, XLogP of 7.92, 47 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]-4-oxohexanoate is sourced from PubChem (CID 159555453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).