2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C50H44N2O6 — CID 21344094

IUPAC2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(Cc2ccc(CCCCN3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C50H44N2O6/c1-32-8-10-34(11-9-32)29-35-14-12-33(13-15-35)7-5-6-28-52-48(55)43-27-25-41(31-45(43)49(52)56)58-39-22-18-37(19-23-39)50(2,3)36-16-20-38(21-17-36)57-40-24-26-42-44(30-40)47(54)51(4)46(42)53/h8-27,30-31H,5-7,28-29H2,1-4H3
InChIKeyFAHNAEGTYFRODF-UHFFFAOYSA-N
MW768.91 g/mol
LogP10.34
Rot. Bonds13

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

2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 21344094) has the molecular formula C50H44N2O6 and a molecular weight of 768.91 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID21344094
Molecular FormulaC50H44N2O6
Molecular Weight768.91 g/mol
Exact Mass768.32
IUPAC Name2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(Cc2ccc(CCCCN3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C50H44N2O6/c1-32-8-10-34(11-9-32)29-35-14-12-33(13-15-35)7-5-6-28-52-48(55)43-27-25-41(31-45(43)49(52)56)58-39-22-18-37(19-23-39)50(2,3)36-16-20-38(21-17-36)57-40-24-26-42-44(30-40)47(54)51(4)46(42)53/h8-27,30-31H,5-7,28-29H2,1-4H3
InChIKeyFAHNAEGTYFRODF-UHFFFAOYSA-N
XLogP10.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
4,4'-Oxybis(N-(2-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)ethyl)benzamide)
CID 1339741
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
2-(3-Hydroxypropyl)-5-[2-(3-hydroxypropyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1803566
2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
2-Methyl-5-phenoxyisoindole-1,3-dione
CID 821556
2-(4-Hydroxybutyl)-5-{[2-(4-hydroxybutyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-YL]oxy}-2,3-dihydro-1H-isoindole-1,3-dione
CID 652420
3-{5-[2-(2-Carboxy-ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yloxy]-1,3-dioxo-1,3-dihydro-isoindol-2-yl}-propionic acid
CID 3130477
[(4bS,8R,8aR)-8-[(1,3-dioxoisoindol-2-yl)methyl]-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
CID 16115072
ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate
CID 122183697
5-Methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
CID 155529887

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 21344094) is 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is Cc1ccc(Cc2ccc(CCCCN3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is FAHNAEGTYFRODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O6/c1-32-8-10-34(11-9-32)29-35-14-12-33(13-15-35)7-5-6-28-52-48(55)43-27-25-41(31-45(43)49(52)56)58-39-22-18-37(19-23-39)50(2,3)36-16-20-38(21-17-36)57-40-24-26-42-44(30-40)47(54)51(4)46(42)53/h8-27,30-31H,5-7,28-29H2,1-4H3.
What are the key properties of 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 768.91 g/mol, XLogP of 10.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[4-[2-[4-[4-[(4-methylphenyl)methyl]phenyl]butyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 21344094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).