2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C43H26F6N4O6 — CID 19914845

IUPAC2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H26F6N4O6/c44-42(45,46)41(43(47,48)49,23-1-19-33-35(21-23)39(56)52(37(33)54)27-7-15-31(16-8-27)58-29-11-3-25(50)4-12-29)24-2-20-34-36(22-24)40(57)53(38(34)55)28-9-17-32(18-10-28)59-30-13-5-26(51)6-14-30/h1-22H,50-51H2
InChIKeyOYEWMCNRYOWJEO-UHFFFAOYSA-N
MW808.69 g/mol
LogP9.45
Rot. Bonds8

About 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 19914845) has the molecular formula C43H26F6N4O6 and a molecular weight of 808.69 g/mol. Its IUPAC name is 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID19914845
Molecular FormulaC43H26F6N4O6
Molecular Weight808.69 g/mol
Exact Mass808.18
IUPAC Name2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H26F6N4O6/c44-42(45,46)41(43(47,48)49,23-1-19-33-35(21-23)39(56)52(37(33)54)27-7-15-31(16-8-27)58-29-11-3-25(50)4-12-29)24-2-20-34-36(22-24)40(57)53(38(34)55)28-9-17-32(18-10-28)59-30-13-5-26(51)6-14-30/h1-22H,50-51H2
InChIKeyOYEWMCNRYOWJEO-UHFFFAOYSA-N
XLogP9.45
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.69
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 19914845) is 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Nc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is OYEWMCNRYOWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F6N4O6/c44-42(45,46)41(43(47,48)49,23-1-19-33-35(21-23)39(56)52(37(33)54)27-7-15-31(16-8-27)58-29-11-3-25(50)4-12-29)24-2-20-34-36(22-24)40(57)53(38(34)55)28-9-17-32(18-10-28)59-30-13-5-26(51)6-14-30/h1-22H,50-51H2.
What are the key properties of 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 808.69 g/mol, XLogP of 9.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 19914845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).