2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione

C42H34N2O6 — CID 59967794

IUPAC2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc65)cc4)cc3C2=O)c1
InChIInChI=1S/C42H34N2O6/c1-24-7-6-8-26(19-24)44-39(47)32-17-14-28(21-34(32)40(44)48)49-27-11-9-25(10-12-27)42(4)23-41(2,3)35-18-15-30(22-36(35)42)50-29-13-16-31-33(20-29)38(46)43(5)37(31)45/h6-22H,23H2,1-5H3/t42-/m1/s1
InChIKeyXRBIPDBKUPRKTE-HUESYALOSA-N
MW662.74 g/mol
LogP8.59
Rot. Bonds6

About 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione

2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione (PubChem CID 59967794) has the molecular formula C42H34N2O6 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione
PubChem CID59967794
Molecular FormulaC42H34N2O6
Molecular Weight662.74 g/mol
Exact Mass662.24
IUPAC Name2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc65)cc4)cc3C2=O)c1
InChIInChI=1S/C42H34N2O6/c1-24-7-6-8-26(19-24)44-39(47)32-17-14-28(21-34(32)40(44)48)49-27-11-9-25(10-12-27)42(4)23-41(2,3)35-18-15-30(22-36(35)42)50-29-13-16-31-33(20-29)38(46)43(5)37(31)45/h6-22H,23H2,1-5H3/t42-/m1/s1
InChIKeyXRBIPDBKUPRKTE-HUESYALOSA-N
XLogP8.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
2-(2-Methyl-3-phenylphenyl)-5-phenylmethoxyisoindole-1,3-dione
CID 156771382
2-(2-Methyl-3-phenylphenyl)-5-[(4-propan-2-ylphenyl)methoxy]isoindole-1,3-dione
CID 156771389
[2-(4-Tert-butylphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49799603
3-[[2-(2-Methyl-3-phenylphenyl)-1,3-dioxoisoindol-5-yl]oxymethyl]benzonitrile
CID 172457901
bis-N-(4-hydroxyphenyl)-4,4'-oxydiphthalimide
CID 11785175
2-(4-{4-[1-{4-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]phenyl}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenyl)-1H-isoindole-1,3(2H)-dione
CID 9540274
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730833
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730834
2-Methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730835
5-[2-Fluoro-4-[2-[3-fluoro-4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 18961412

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione (CID 59967794) is 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc65)cc4)cc3C2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is XRBIPDBKUPRKTE-HUESYALOSA-N. The full InChI is InChI=1S/C42H34N2O6/c1-24-7-6-8-26(19-24)44-39(47)32-17-14-28(21-34(32)40(44)48)49-27-11-9-25(10-12-27)42(4)23-41(2,3)35-18-15-30(22-36(35)42)50-29-13-16-31-33(20-29)38(46)43(5)37(31)45/h6-22H,23H2,1-5H3/t42-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione?
2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 662.74 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[4-[(1R)-1,3,3-trimethyl-6-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2H-inden-1-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 59967794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).