5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione

C62H52N2O6 — CID 20758450

About 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione

5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione (PubChem CID 20758450) has the molecular formula C62H52N2O6 and a molecular weight of 921.11 g/mol. Its IUPAC name is 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione
• PubChem CID: 20758450
• Molecular Formula: C62H52N2O6
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.38
• IUPAC Name: 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione
• SMILES: CC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C6(c7ccc(N(C)C)c(C)c7)c7ccccc7-c7ccccc76)cc4C)C5=O)cc3)cc2)cc1C(C)=O
• InChI: InChI=1S/C62H52N2O6/c1-37-33-43(21-31-57(37)63(7)8)62(55-15-11-9-13-50(55)51-14-10-12-16-56(51)62)44-22-32-58(38(2)34-44)64-59(67)52-30-28-48(36-54(52)60(64)68)70-46-25-19-42(20-26-46)61(5,6)41-17-23-45(24-18-41)69-47-27-29-49(39(3)65)53(35-47)40(4)66/h9-36H,1-8H3
• InChIKey: GOFJDUCTAFBUGY-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione (CID 20758450) is 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione is CC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C6(c7ccc(N(C)C)c(C)c7)c7ccccc7-c7ccccc76)cc4C)C5=O)cc3)cc2)cc1C(C)=O.

What is the InChIKey of 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione?

The InChIKey is GOFJDUCTAFBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N2O6/c1-37-33-43(21-31-57(37)63(7)8)62(55-15-11-9-13-50(55)51-14-10-12-16-56(51)62)44-22-32-58(38(2)34-44)64-59(67)52-30-28-48(36-54(52)60(64)68)70-46-25-19-42(20-26-46)61(5,6)41-17-23-45(24-18-41)69-47-27-29-49(39(3)65)53(35-47)40(4)66/h9-36H,1-8H3.

What are the key properties of 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione?

5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione has a molecular weight of 921.11 g/mol, XLogP of 13.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 20758450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).