2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione

C59H39F3N4O7 — CID 58193407

IUPAC2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nc3ccc(C(C)(C4=CCC5OC(c6ccc(-c7ccc8c(c7)C(=O)N(c7ccc(Oc9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9)cc7)C8=O)cc6)=NC5=C4)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C59H39F3N4O7/c1-32-4-7-35(8-5-32)52-63-48-26-14-39(31-51(48)73-52)58(3,59(60,61)62)38-15-27-50-49(30-38)64-53(72-50)36-11-9-34(10-12-36)37-13-25-45-47(29-37)57(70)66(55(45)68)41-18-22-43(23-19-41)71-42-20-16-40(17-21-42)65-54(67)44-24-6-33(2)28-46(44)56(65)69/h4-26,28-31,50H,27H2,1-3H3
InChIKeyCJBMSNGTICSISU-UHFFFAOYSA-N
MW972.98 g/mol
LogP13.05
Rot. Bonds9

About 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione

2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione (PubChem CID 58193407) has the molecular formula C59H39F3N4O7 and a molecular weight of 972.98 g/mol. Its IUPAC name is 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione
PubChem CID58193407
Molecular FormulaC59H39F3N4O7
Molecular Weight972.98 g/mol
Exact Mass972.28
IUPAC Name2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nc3ccc(C(C)(C4=CCC5OC(c6ccc(-c7ccc8c(c7)C(=O)N(c7ccc(Oc9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9)cc7)C8=O)cc6)=NC5=C4)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C59H39F3N4O7/c1-32-4-7-35(8-5-32)52-63-48-26-14-39(31-51(48)73-52)58(3,59(60,61)62)38-15-27-50-49(30-38)64-53(72-50)36-11-9-34(10-12-36)37-13-25-45-47(29-37)57(70)66(55(45)68)41-18-22-43(23-19-41)71-42-20-16-40(17-21-42)65-54(67)44-24-6-33(2)28-46(44)56(65)69/h4-26,28-31,50H,27H2,1-3H3
InChIKeyCJBMSNGTICSISU-UHFFFAOYSA-N
XLogP13.05
TPSA131.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.98
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione (CID 58193407) is 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione is Cc1ccc(-c2nc3ccc(C(C)(C4=CCC5OC(c6ccc(-c7ccc8c(c7)C(=O)N(c7ccc(Oc9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9)cc7)C8=O)cc6)=NC5=C4)C(F)(F)F)cc3o2)cc1.
What is the InChIKey of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione?
The InChIKey is CJBMSNGTICSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39F3N4O7/c1-32-4-7-35(8-5-32)52-63-48-26-14-39(31-51(48)73-52)58(3,59(60,61)62)38-15-27-50-49(30-38)64-53(72-50)36-11-9-34(10-12-36)37-13-25-45-47(29-37)57(70)66(55(45)68)41-18-22-43(23-19-41)71-42-20-16-40(17-21-42)65-54(67)44-24-6-33(2)28-46(44)56(65)69/h4-26,28-31,50H,27H2,1-3H3.
What are the key properties of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione?
2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione has a molecular weight of 972.98 g/mol, XLogP of 13.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-7,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]isoindol-2-yl]phenoxy]phenyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 58193407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).