2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione

C40H32N2O6 — CID 170205146

IUPAC2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
SMILESCCC(C)(c1ccc(OC)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(C)cc5C4=O)cc2)C3=O)cc1
InChIInChI=1S/C40H32N2O6/c1-5-40(3,25-7-15-29(47-4)16-8-25)26-9-17-30(18-10-26)48-31-19-21-33-35(23-31)39(46)42(37(33)44)28-13-11-27(12-14-28)41-36(43)32-20-6-24(2)22-34(32)38(41)45/h6-23H,5H2,1-4H3
InChIKeyQNKBOVDMHHTIFJ-UHFFFAOYSA-N
MW636.70 g/mol
LogP8.11
Rot. Bonds8

About 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione

2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione (PubChem CID 170205146) has the molecular formula C40H32N2O6 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
PubChem CID170205146
Molecular FormulaC40H32N2O6
Molecular Weight636.70 g/mol
Exact Mass636.23
IUPAC Name2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
SMILESCCC(C)(c1ccc(OC)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(C)cc5C4=O)cc2)C3=O)cc1
InChIInChI=1S/C40H32N2O6/c1-5-40(3,25-7-15-29(47-4)16-8-25)26-9-17-30(18-10-26)48-31-19-21-33-35(23-31)39(46)42(37(33)44)28-13-11-27(12-14-28)41-36(43)32-20-6-24(2)22-34(32)38(41)45/h6-23H,5H2,1-4H3
InChIKeyQNKBOVDMHHTIFJ-UHFFFAOYSA-N
XLogP8.11
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 58.11
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-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 139378672
2-methyl-5-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 59850696
2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;2-methyl-5-[4-[2-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 159164214
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 142178546
2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione
CID 67149904
2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
CID 70897504
2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
CID 59031834
2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 90278436
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione (CID 170205146) is 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione is CCC(C)(c1ccc(OC)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(C)cc5C4=O)cc2)C3=O)cc1.
What is the InChIKey of 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione?
The InChIKey is QNKBOVDMHHTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6/c1-5-40(3,25-7-15-29(47-4)16-8-25)26-9-17-30(18-10-26)48-31-19-21-33-35(23-31)39(46)42(37(33)44)28-13-11-27(12-14-28)41-36(43)32-20-6-24(2)22-34(32)38(41)45/h6-23H,5H2,1-4H3.
What are the key properties of 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione?
2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione has a molecular weight of 636.70 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 170205146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).