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

C46H41F5N2O9 — CID 90254696

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

(2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254696) 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-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 90254696
• Molecular Formula: C46H41F5N2O9
• Molecular Weight: 860.83 g/mol
• Exact Mass: 860.27
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COc1ccc(C(OCCCCCCOC(=O)N[C@@H](C)CN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H41F5N2O9/c1-27(26-53-42(54)34-22-13-28(25-35(34)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-23-9-4-5-10-24-61-46(29-11-7-6-8-12-29,30-14-18-32(58-2)19-15-30)31-16-20-33(59-3)21-17-31/h6-8,11-22,25,27H,4-5,9-10,23-24,26H2,1-3H3,(H,52,57)/t27-/m0/s1
• InChIKey: NHHVJQXDBPIUAB-MHZLTWQESA-N
• XLogP: 8.90
• 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	8.90
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-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254696) is (2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCOC(=O)N[C@@H](C)CN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is NHHVJQXDBPIUAB-MHZLTWQESA-N. The full InChI is InChI=1S/C46H41F5N2O9/c1-27(26-53-42(54)34-22-13-28(25-35(34)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-23-9-4-5-10-24-61-46(29-11-7-6-8-12-29,30-14-18-32(58-2)19-15-30)31-16-20-33(59-3)21-17-31/h6-8,11-22,25,27H,4-5,9-10,23-24,26H2,1-3H3,(H,52,57)/t27-/m0/s1.

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

(2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 860.83 g/mol, XLogP of 8.90, 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-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).