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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

C60H37F3N4O8 — CID 58443980

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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)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/C60H37F3N4O8/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)53-64-48-30-39(16-26-50(48)74-53)59(3,60(61,62)63)40-17-27-51-49(31-40)65-58(75-51)67-55(70)45-25-15-38(29-47(45)57(67)72)52(68)37-14-24-44-46(28-37)56(71)66(54(44)69)41-18-22-43(23-19-41)73-42-20-6-33(2)7-21-42/h4-31H,1-3H3
InChIKeyYQPBOENRSNKOHL-UHFFFAOYSA-N
MW998.97 g/mol
LogP13.41
Rot. Bonds10

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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 58443980) has the molecular formula C60H37F3N4O8 and a molecular weight of 998.97 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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID58443980
Molecular FormulaC60H37F3N4O8
Molecular Weight998.97 g/mol
Exact Mass998.26
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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)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/C60H37F3N4O8/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)53-64-48-30-39(16-26-50(48)74-53)59(3,60(61,62)63)40-17-27-51-49(31-40)65-58(75-51)67-55(70)45-25-15-38(29-47(45)57(67)72)52(68)37-14-24-44-46(28-37)56(71)66(54(44)69)41-18-22-43(23-19-41)73-42-20-6-33(2)7-21-42/h4-31H,1-3H3
InChIKeyYQPBOENRSNKOHL-UHFFFAOYSA-N
XLogP13.41
TPSA153.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.97
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (CID 58443980) 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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is YQPBOENRSNKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37F3N4O8/c1-32-4-8-34(9-5-32)35-10-12-36(13-11-35)53-64-48-30-39(16-26-50(48)74-53)59(3,60(61,62)63)40-17-27-51-49(31-40)65-58(75-51)67-55(70)45-25-15-38(29-47(45)57(67)72)52(68)37-14-24-44-46(28-37)56(71)66(54(44)69)41-18-22-43(23-19-41)73-42-20-6-33(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]isoindole-5-carbonyl]-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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 998.97 g/mol, XLogP of 13.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58443980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).