2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C32H24N2O5 — CID 21350857

IUPAC2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C32H24N2O5/c1-17-5-9-21(10-6-17)39-22-11-7-20(8-12-22)34-31(37)26-14-19(3)24(16-28(26)32(34)38)23-15-27-25(13-18(23)2)29(35)33(4)30(27)36/h5-16H,1-4H3
InChIKeyMAKPHFHEESQEBT-UHFFFAOYSA-N
MW516.55 g/mol
LogP6.10
Rot. Bonds4

About 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 21350857) has the molecular formula C32H24N2O5 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID21350857
Molecular FormulaC32H24N2O5
Molecular Weight516.55 g/mol
Exact Mass516.17
IUPAC Name2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C32H24N2O5/c1-17-5-9-21(10-6-17)39-22-11-7-20(8-12-22)34-31(37)26-14-19(3)24(16-28(26)32(34)38)23-15-27-25(13-18(23)2)29(35)33(4)30(27)36/h5-16H,1-4H3
InChIKeyMAKPHFHEESQEBT-UHFFFAOYSA-N
XLogP6.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 21350857) is 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is MAKPHFHEESQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O5/c1-17-5-9-21(10-6-17)39-22-11-7-20(8-12-22)34-31(37)26-14-19(3)24(16-28(26)32(34)38)23-15-27-25(13-18(23)2)29(35)33(4)30(27)36/h5-16H,1-4H3.
What are the key properties of 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 516.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 21350857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).