2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C36H24N2O6 — CID 20679352

IUPAC2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C36H24N2O6/c1-21-3-9-25(10-4-21)43-27-13-15-28(16-14-27)44-26-11-7-24(8-12-26)38-35(41)30-18-6-23(20-32(30)36(38)42)22-5-17-29-31(19-22)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeyJDNRXEKSNUCCMB-UHFFFAOYSA-N
MW580.60 g/mol
LogP7.27
Rot. Bonds6

About 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 20679352) has the molecular formula C36H24N2O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID20679352
Molecular FormulaC36H24N2O6
Molecular Weight580.60 g/mol
Exact Mass580.16
IUPAC Name2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C36H24N2O6/c1-21-3-9-25(10-4-21)43-27-13-15-28(16-14-27)44-26-11-7-24(8-12-26)38-35(41)30-18-6-23(20-32(30)36(38)42)22-5-17-29-31(19-22)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeyJDNRXEKSNUCCMB-UHFFFAOYSA-N
XLogP7.27
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 57.27
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 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 20679352) is 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is JDNRXEKSNUCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O6/c1-21-3-9-25(10-4-21)43-27-13-15-28(16-14-27)44-26-11-7-24(8-12-26)38-35(41)30-18-6-23(20-32(30)36(38)42)22-5-17-29-31(19-22)34(40)37(2)33(29)39/h3-20H,1-2H3.
What are the key properties of 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 580.60 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 20679352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).