5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

C59H37F3N4O7 — CID 58498413

IUPAC5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(C)(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H37F3N4O7/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)52-63-48-30-39(16-26-50(48)72-52)58(3,59(60,61)62)40-17-27-51-49(31-40)64-57(73-51)66-54(68)45-25-15-38(29-47(45)56(66)70)37-14-24-44-46(28-37)55(69)65(53(44)67)41-18-22-43(23-19-41)71-42-20-6-33(2)7-21-42/h4-31H,1-3H3
InChIKeyJWPLHXGXTQJJBS-UHFFFAOYSA-N
MW970.96 g/mol
LogP13.85
Rot. Bonds9

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

5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 58498413) has the molecular formula C59H37F3N4O7 and a molecular weight of 970.96 g/mol. Its IUPAC name is 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID58498413
Molecular FormulaC59H37F3N4O7
Molecular Weight970.96 g/mol
Exact Mass970.26
IUPAC Name5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(C)(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H37F3N4O7/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)52-63-48-30-39(16-26-50(48)72-52)58(3,59(60,61)62)40-17-27-51-49(31-40)64-57(73-51)66-54(68)45-25-15-38(29-47(45)56(66)70)37-14-24-44-46(28-37)55(69)65(53(44)67)41-18-22-43(23-19-41)71-42-20-6-33(2)7-21-42/h4-31H,1-3H3
InChIKeyJWPLHXGXTQJJBS-UHFFFAOYSA-N
XLogP13.85
TPSA136.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.96
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-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-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (CID 58498413) is 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(c5nc7cc(C(C)(c8ccc9oc(-c%10ccc(-c%11ccc(C)cc%11)cc%10)nc9c8)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is JWPLHXGXTQJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F3N4O7/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)52-63-48-30-39(16-26-50(48)72-52)58(3,59(60,61)62)40-17-27-51-49(31-40)64-57(73-51)66-54(68)45-25-15-38(29-47(45)56(66)70)37-14-24-44-46(28-37)55(69)65(53(44)67)41-18-22-43(23-19-41)71-42-20-6-33(2)7-21-42/h4-31H,1-3H3.
What are the key properties of 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 970.96 g/mol, XLogP of 13.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindol-5-yl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).