5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

C59H34F6N4O7 — CID 59287901

IUPAC5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)(C(F)(F)F)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H34F6N4O7/c1-31-3-7-33(8-4-31)34-9-11-35(12-10-34)51-66-47-29-38(15-25-49(47)75-51)57(58(60,61)62,59(63,64)65)39-16-26-50-48(30-39)67-56(76-50)69-53(71)44-24-14-37(28-46(44)55(69)73)36-13-23-43-45(27-36)54(72)68(52(43)70)40-17-21-42(22-18-40)74-41-19-5-32(2)6-20-41/h3-30H,1-2H3
InChIKeyVYGGDYXFEDZWPV-UHFFFAOYSA-N
MW1024.93 g/mol
LogP14.39
Rot. Bonds9

About 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 59287901) has the molecular formula C59H34F6N4O7 and a molecular weight of 1024.93 g/mol. Its IUPAC name is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID59287901
Molecular FormulaC59H34F6N4O7
Molecular Weight1024.93 g/mol
Exact Mass1024.23
IUPAC Name5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)(C(F)(F)F)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H34F6N4O7/c1-31-3-7-33(8-4-31)34-9-11-35(12-10-34)51-66-47-29-38(15-25-49(47)75-51)57(58(60,61)62,59(63,64)65)39-16-26-50-48(30-39)67-56(76-50)69-53(71)44-24-14-37(28-46(44)55(69)73)36-13-23-43-45(27-36)54(72)68(52(43)70)40-17-21-42(22-18-40)74-41-19-5-32(2)6-20-41/h3-30H,1-2H3
InChIKeyVYGGDYXFEDZWPV-UHFFFAOYSA-N
XLogP14.39
TPSA136.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.93
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (CID 59287901) is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)(C(F)(F)F)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is VYGGDYXFEDZWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F6N4O7/c1-31-3-7-33(8-4-31)34-9-11-35(12-10-34)51-66-47-29-38(15-25-49(47)75-51)57(58(60,61)62,59(63,64)65)39-16-26-50-48(30-39)67-56(76-50)69-53(71)44-24-14-37(28-46(44)55(69)73)36-13-23-43-45(27-36)54(72)68(52(43)70)40-17-21-42(22-18-40)74-41-19-5-32(2)6-20-41/h3-30H,1-2H3.
What are the key properties of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 1024.93 g/mol, XLogP of 14.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]-1,3-dioxoisoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59287901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).