(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate

C46H41F5N2O9 — CID 90254597

About (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254597) has the molecular formula C46H41F5N2O9 and a molecular weight of 860.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 90254597
• Molecular Formula: C46H41F5N2O9
• Molecular Weight: 860.83 g/mol
• Exact Mass: 860.27
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCC(NC(=O)OCCCCCCOC(c1ccccc1)(c1ccccc1OC)c1ccccc1OC)N1C(=O)c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2C1=O
• InChI: InChI=1S/C46H41F5N2O9/c1-4-35(53-42(54)29-23-22-27(26-30(29)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-24-14-5-6-15-25-61-46(28-16-8-7-9-17-28,31-18-10-12-20-33(31)58-2)32-19-11-13-21-34(32)59-3/h7-13,16-23,26,35H,4-6,14-15,24-25H2,1-3H3,(H,52,57)
• InChIKey: VABQPJBCPQDVJN-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.83
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254597) is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is CCC(NC(=O)OCCCCCCOC(c1ccccc1)(c1ccccc1OC)c1ccccc1OC)N1C(=O)c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2C1=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is VABQPJBCPQDVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F5N2O9/c1-4-35(53-42(54)29-23-22-27(26-30(29)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-24-14-5-6-15-25-61-46(28-16-8-7-9-17-28,31-18-10-12-20-33(31)58-2)32-19-11-13-21-34(32)59-3/h7-13,16-23,26,35H,4-6,14-15,24-25H2,1-3H3,(H,52,57).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 860.83 g/mol, XLogP of 9.25, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).