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

C45H39F5N2O9 — CID 90254590

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1C(OCCCCCCOC(=O)NC(C)N1C(=O)c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2C1=O)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C45H39F5N2O9/c1-26(52-41(53)29-22-21-27(25-30(29)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-23-13-4-5-14-24-60-45(28-15-7-6-8-16-28,31-17-9-11-19-33(31)57-2)32-18-10-12-20-34(32)58-3/h6-12,15-22,25-26H,4-5,13-14,23-24H2,1-3H3,(H,51,56)
InChIKeyWIWYLGRNVSUYMD-UHFFFAOYSA-N
MW846.80 g/mol
LogP8.86
Rot. Bonds17

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

(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254590) has the molecular formula C45H39F5N2O9 and a molecular weight of 846.80 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID90254590
Molecular FormulaC45H39F5N2O9
Molecular Weight846.80 g/mol
Exact Mass846.26
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1C(OCCCCCCOC(=O)NC(C)N1C(=O)c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2C1=O)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C45H39F5N2O9/c1-26(52-41(53)29-22-21-27(25-30(29)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-23-13-4-5-14-24-60-45(28-15-7-6-8-16-28,31-17-9-11-19-33(31)57-2)32-18-10-12-20-34(32)58-3/h6-12,15-22,25-26H,4-5,13-14,23-24H2,1-3H3,(H,51,56)
InChIKeyWIWYLGRNVSUYMD-UHFFFAOYSA-N
XLogP8.86
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.80
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254590) is (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-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]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccccc1C(OCCCCCCOC(=O)NC(C)N1C(=O)c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2C1=O)(c1ccccc1)c1ccccc1OC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WIWYLGRNVSUYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F5N2O9/c1-26(52-41(53)29-22-21-27(25-30(29)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50)51-44(56)59-23-13-4-5-14-24-60-45(28-15-7-6-8-16-28,31-17-9-11-19-33(31)57-2)32-18-10-12-20-34(32)58-3/h6-12,15-22,25-26H,4-5,13-14,23-24H2,1-3H3,(H,51,56).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[1-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 846.80 g/mol, XLogP of 8.86, 17 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]ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).