(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate

C44H37F5N2O8 — CID 140646538

About (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 140646538) has the molecular formula C44H37F5N2O8 and a molecular weight of 816.78 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 140646538
• Molecular Formula: C44H37F5N2O8
• Molecular Weight: 816.78 g/mol
• Exact Mass: 816.25
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COc1ccc(C(OCCCCCCNC(=O)OC(C)c2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)NC3=O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H37F5N2O8/c1-25(32-31(22-21-30-33(32)41(53)51-40(30)52)42(54)59-39-37(48)35(46)34(45)36(47)38(39)49)58-43(55)50-23-11-3-4-12-24-57-44(26-13-7-5-8-14-26,27-15-9-6-10-16-27)28-17-19-29(56-2)20-18-28/h5-10,13-22,25H,3-4,11-12,23-24H2,1-2H3,(H,50,55)(H,51,52,53)
• InChIKey: ORYDJXUOPHUPJA-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.78
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 140646538) is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCNC(=O)OC(C)c2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)NC3=O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is ORYDJXUOPHUPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F5N2O8/c1-25(32-31(22-21-30-33(32)41(53)51-40(30)52)42(54)59-39-37(48)35(46)34(45)36(47)38(39)49)58-43(55)50-23-11-3-4-12-24-57-44(26-13-7-5-8-14-26,27-15-9-6-10-16-27)28-17-19-29(56-2)20-18-28/h5-10,13-22,25H,3-4,11-12,23-24H2,1-2H3,(H,50,55)(H,51,52,53).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 816.78 g/mol, XLogP of 8.85, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 140646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).