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

C45H39F5N2O9 — CID 90254591

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NCCN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H39F5N2O9/c1-57-31-17-13-29(14-18-31)45(28-10-6-5-7-11-28,30-15-19-32(58-2)20-16-30)60-25-9-4-3-8-24-59-44(56)51-22-23-52-41(53)33-21-12-27(26-34(33)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50/h5-7,10-21,26H,3-4,8-9,22-25H2,1-2H3,(H,51,56)
InChIKeyGTNYKRXJPMTAGZ-UHFFFAOYSA-N
MW846.80 g/mol
LogP8.51
Rot. Bonds18

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

(2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254591) 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-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID90254591
Molecular FormulaC45H39F5N2O9
Molecular Weight846.80 g/mol
Exact Mass846.26
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NCCN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H39F5N2O9/c1-57-31-17-13-29(14-18-31)45(28-10-6-5-7-11-28,30-15-19-32(58-2)20-16-30)60-25-9-4-3-8-24-59-44(56)51-22-23-52-41(53)33-21-12-27(26-34(33)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50/h5-7,10-21,26H,3-4,8-9,22-25H2,1-2H3,(H,51,56)
InChIKeyGTNYKRXJPMTAGZ-UHFFFAOYSA-N
XLogP8.51
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.80
LogP ≤ 58.51
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-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254591) is (2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCOC(=O)NCCN2C(=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-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GTNYKRXJPMTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F5N2O9/c1-57-31-17-13-29(14-18-31)45(28-10-6-5-7-11-28,30-15-19-32(58-2)20-16-30)60-25-9-4-3-8-24-59-44(56)51-22-23-52-41(53)33-21-12-27(26-34(33)42(52)54)43(55)61-40-38(49)36(47)35(46)37(48)39(40)50/h5-7,10-21,26H,3-4,8-9,22-25H2,1-2H3,(H,51,56).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 846.80 g/mol, XLogP of 8.51, 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-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).