5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione

C48H48N2O6 — CID 131975177

IUPAC5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C(C)(C)CC)C7=O)cc5)cc4)cc3C2=O)c1
InChIInChI=1S/C48H48N2O6/c1-9-46(4,5)50-44(53)39-26-24-37(29-41(39)45(50)54)56-35-21-17-31(18-22-35)47(6,7)30-15-19-34(20-16-30)55-36-23-25-38-40(28-36)43(52)49(42(38)51)33-14-12-13-32(27-33)48(8,10-2)11-3/h12-29H,9-11H2,1-8H3
InChIKeyFXLULASXZCHFST-UHFFFAOYSA-N
MW748.92 g/mol
LogP11.26
Rot. Bonds12

About 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione

5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione (PubChem CID 131975177) has the molecular formula C48H48N2O6 and a molecular weight of 748.92 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione
PubChem CID131975177
Molecular FormulaC48H48N2O6
Molecular Weight748.92 g/mol
Exact Mass748.35
IUPAC Name5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C(C)(C)CC)C7=O)cc5)cc4)cc3C2=O)c1
InChIInChI=1S/C48H48N2O6/c1-9-46(4,5)50-44(53)39-26-24-37(29-41(39)45(50)54)56-35-21-17-31(18-22-35)47(6,7)30-15-19-34(20-16-30)55-36-23-25-38-40(28-36)43(52)49(42(38)51)33-14-12-13-32(27-33)48(8,10-2)11-3/h12-29H,9-11H2,1-8H3
InChIKeyFXLULASXZCHFST-UHFFFAOYSA-N
XLogP11.26
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione (CID 131975177) is 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione is CCC(C)(CC)c1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C(C)(C)CC)C7=O)cc5)cc4)cc3C2=O)c1.
What is the InChIKey of 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione?
The InChIKey is FXLULASXZCHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O6/c1-9-46(4,5)50-44(53)39-26-24-37(29-41(39)45(50)54)56-35-21-17-31(18-22-35)47(6,7)30-15-19-34(20-16-30)55-36-23-25-38-40(28-36)43(52)49(42(38)51)33-14-12-13-32(27-33)48(8,10-2)11-3/h12-29H,9-11H2,1-8H3.
What are the key properties of 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione?
5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione has a molecular weight of 748.92 g/mol, XLogP of 11.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 131975177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).