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

C46H41F5N2O9 — CID 90254598

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NCCCN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H41F5N2O9/c1-58-32-18-14-30(15-19-32)46(29-11-6-5-7-12-29,31-16-20-33(59-2)21-17-31)61-26-9-4-3-8-25-60-45(57)52-23-10-24-53-42(54)34-22-13-28(27-35(34)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51/h5-7,11-22,27H,3-4,8-10,23-26H2,1-2H3,(H,52,57)
InChIKeyZOQQPZXRSFYBOO-UHFFFAOYSA-N
MW860.83 g/mol
LogP8.90
Rot. Bonds19

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

(2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 90254598) 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-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID90254598
Molecular FormulaC46H41F5N2O9
Molecular Weight860.83 g/mol
Exact Mass860.27
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(C(OCCCCCCOC(=O)NCCCN2C(=O)c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H41F5N2O9/c1-58-32-18-14-30(15-19-32)46(29-11-6-5-7-12-29,31-16-20-33(59-2)21-17-31)61-26-9-4-3-8-25-60-45(57)52-23-10-24-53-42(54)34-22-13-28(27-35(34)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51/h5-7,11-22,27H,3-4,8-10,23-26H2,1-2H3,(H,52,57)
InChIKeyZOQQPZXRSFYBOO-UHFFFAOYSA-N
XLogP8.90
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.83
LogP ≤ 58.90
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-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (CID 90254598) is (2,3,4,5,6-pentafluorophenyl) 2-[3-[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-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(C(OCCCCCCOC(=O)NCCCN2C(=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-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZOQQPZXRSFYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F5N2O9/c1-58-32-18-14-30(15-19-32)46(29-11-6-5-7-12-29,31-16-20-33(59-2)21-17-31)61-26-9-4-3-8-25-60-45(57)52-23-10-24-53-42(54)34-22-13-28(27-35(34)43(53)55)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51/h5-7,11-22,27H,3-4,8-10,23-26H2,1-2H3,(H,52,57).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[3-[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, 19 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-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 90254598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).