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

C44H37F5N2O8 — CID 90254521

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCNC(=O)OC(C)N2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H37F5N2O8/c1-26(51-40(52)32-22-17-27(25-33(32)41(51)53)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(28-13-7-5-8-14-28,29-15-9-6-10-16-29)30-18-20-31(56-2)21-19-30/h5-10,13-22,25-26H,3-4,11-12,23-24H2,1-2H3,(H,50,55)
InChIKeyLNXKAFVOAHLEQG-UHFFFAOYSA-N
MW816.78 g/mol
LogP8.85
Rot. Bonds16

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

(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254521) has the molecular formula C44H37F5N2O8 and a molecular weight of 816.78 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID90254521
Molecular FormulaC44H37F5N2O8
Molecular Weight816.78 g/mol
Exact Mass816.25
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCNC(=O)OC(C)N2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H37F5N2O8/c1-26(51-40(52)32-22-17-27(25-33(32)41(51)53)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(28-13-7-5-8-14-28,29-15-9-6-10-16-29)30-18-20-31(56-2)21-19-30/h5-10,13-22,25-26H,3-4,11-12,23-24H2,1-2H3,(H,50,55)
InChIKeyLNXKAFVOAHLEQG-UHFFFAOYSA-N
XLogP8.85
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.78
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254521) is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCNC(=O)OC(C)N2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LNXKAFVOAHLEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F5N2O8/c1-26(51-40(52)32-22-17-27(25-33(32)41(51)53)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(28-13-7-5-8-14-28,29-15-9-6-10-16-29)30-18-20-31(56-2)21-19-30/h5-10,13-22,25-26H,3-4,11-12,23-24H2,1-2H3,(H,50,55).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[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, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).