5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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

C61H37F3N4O9 — CID 58443989

About 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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-methylbenzoyl)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 58443989) has the molecular formula C61H37F3N4O9 and a molecular weight of 1026.98 g/mol. Its IUPAC name is 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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 Name: 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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: 58443989
• Molecular Formula: C61H37F3N4O9
• Molecular Weight: 1026.98 g/mol
• Exact Mass: 1026.25
• IUPAC Name: 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(c5nc7cc(C(C)(c8ccc9oc(-c%10ccc(C(=O)c%11ccc(C)cc%11)cc%10)nc9c8)C(F)(F)F)ccc7o5)C6=O)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C61H37F3N4O9/c1-32-4-8-34(9-5-32)52(69)35-10-12-36(13-11-35)54-65-48-30-39(16-26-50(48)76-54)60(3,61(62,63)64)40-17-27-51-49(31-40)66-59(77-51)68-56(72)45-25-15-38(29-47(45)58(68)74)53(70)37-14-24-44-46(28-37)57(73)67(55(44)71)41-18-22-43(23-19-41)75-42-20-6-33(2)7-21-42/h4-31H,1-3H3
• InChIKey: OUPFKPJSLTZDLJ-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 170.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.98
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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-methylbenzoyl)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 58443989) is 5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)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(=O)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-methylbenzoyl)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 OUPFKPJSLTZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37F3N4O9/c1-32-4-8-34(9-5-32)52(69)35-10-12-36(13-11-35)54-65-48-30-39(16-26-50(48)76-54)60(3,61(62,63)64)40-17-27-51-49(31-40)66-59(77-51)68-56(72)45-25-15-38(29-47(45)58(68)74)53(70)37-14-24-44-46(28-37)57(73)67(55(44)71)41-18-22-43(23-19-41)75-42-20-6-33(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-methylbenzoyl)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-methylbenzoyl)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 1026.98 g/mol, XLogP of 12.98, 11 rotatable bonds, 0 hydrogen bond donors, and 11 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-methylbenzoyl)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 58443989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).