(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate

C46H41F5N2O9 — CID 140646536

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(NC(=O)OCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1OC)c1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc2c1C(=O)NC2=O
InChIInChI=1S/C46H41F5N2O9/c1-4-32(34-30(21-20-29-35(34)43(55)53-42(29)54)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-23-13-5-6-14-24-61-46(26-15-9-7-10-16-26,27-17-11-8-12-18-27)31-22-19-28(58-2)25-33(31)59-3/h7-12,15-22,25,32H,4-6,13-14,23-24H2,1-3H3,(H,52,57)(H,53,54,55)
InChIKeyBQTHVFVUEZWRLD-UHFFFAOYSA-N
MW860.83 g/mol
LogP9.25
Rot. Bonds18

About (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 140646536) has the molecular formula C46H41F5N2O9 and a molecular weight of 860.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID140646536
Molecular FormulaC46H41F5N2O9
Molecular Weight860.83 g/mol
Exact Mass860.27
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(NC(=O)OCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1OC)c1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc2c1C(=O)NC2=O
InChIInChI=1S/C46H41F5N2O9/c1-4-32(34-30(21-20-29-35(34)43(55)53-42(29)54)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-23-13-5-6-14-24-61-46(26-15-9-7-10-16-26,27-17-11-8-12-18-27)31-22-19-28(58-2)25-33(31)59-3/h7-12,15-22,25,32H,4-6,13-14,23-24H2,1-3H3,(H,52,57)(H,53,54,55)
InChIKeyBQTHVFVUEZWRLD-UHFFFAOYSA-N
XLogP9.25
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.83
LogP ≤ 59.25
H-Bond Donors ≤ 52
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) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate (CID 140646536) is (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is CCC(NC(=O)OCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1OC)c1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc2c1C(=O)NC2=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BQTHVFVUEZWRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F5N2O9/c1-4-32(34-30(21-20-29-35(34)43(55)53-42(29)54)44(56)62-41-39(50)37(48)36(47)38(49)40(41)51)52-45(57)60-23-13-5-6-14-24-61-46(26-15-9-7-10-16-26,27-17-11-8-12-18-27)31-22-19-28(58-2)25-33(31)59-3/h7-12,15-22,25,32H,4-6,13-14,23-24H2,1-3H3,(H,52,57)(H,53,54,55).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 860.83 g/mol, XLogP of 9.25, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[1-[6-[(2,4-dimethoxyphenyl)-diphenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 140646536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).