2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C57H60N4O10 — CID 58288584

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC(CCN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)C=CC5=O)C6=O)cc4)cc3)cc2C1=O)CC(C)(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C57H60N4O10/c1-35(31-55(3,4)33-60-47(62)21-22-48(60)63)25-27-58-51(66)43-19-17-41(29-45(43)53(58)68)70-39-13-9-37(10-14-39)57(7,8)38-11-15-40(16-12-38)71-42-18-20-44-46(30-42)54(69)59(52(44)67)28-26-36(2)32-56(5,6)34-61-49(64)23-24-50(61)65/h9-24,29-30,35-36H,25-28,31-34H2,1-8H3
InChIKeyZVZCGSCOUPRTHX-UHFFFAOYSA-N
MW961.12 g/mol
LogP9.52
Rot. Bonds20

About 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 58288584) has the molecular formula C57H60N4O10 and a molecular weight of 961.12 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID58288584
Molecular FormulaC57H60N4O10
Molecular Weight961.12 g/mol
Exact Mass960.43
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC(CCN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)C=CC5=O)C6=O)cc4)cc3)cc2C1=O)CC(C)(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C57H60N4O10/c1-35(31-55(3,4)33-60-47(62)21-22-48(60)63)25-27-58-51(66)43-19-17-41(29-45(43)53(58)68)70-39-13-9-37(10-14-39)57(7,8)38-11-15-40(16-12-38)71-42-18-20-44-46(30-42)54(69)59(52(44)67)28-26-36(2)32-56(5,6)34-61-49(64)23-24-50(61)65/h9-24,29-30,35-36H,25-28,31-34H2,1-8H3
InChIKeyZVZCGSCOUPRTHX-UHFFFAOYSA-N
XLogP9.52
TPSA167.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.12
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 58288584) is 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC(CCN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)C=CC5=O)C6=O)cc4)cc3)cc2C1=O)CC(C)(C)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is ZVZCGSCOUPRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4O10/c1-35(31-55(3,4)33-60-47(62)21-22-48(60)63)25-27-58-51(66)43-19-17-41(29-45(43)53(58)68)70-39-13-9-37(10-14-39)57(7,8)38-11-15-40(16-12-38)71-42-18-20-44-46(30-42)54(69)59(52(44)67)28-26-36(2)32-56(5,6)34-61-49(64)23-24-50(61)65/h9-24,29-30,35-36H,25-28,31-34H2,1-8H3.
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 961.12 g/mol, XLogP of 9.52, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-5-[4-[2-[4-[2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 58288584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).