2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C31H20N2O6 — CID 20782883

IUPAC2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C31H20N2O6/c1-17-3-9-21(10-4-17)39-22-11-7-20(8-12-22)33-30(37)24-14-6-19(16-26(24)31(33)38)27(34)18-5-13-23-25(15-18)29(36)32(2)28(23)35/h3-16H,1-2H3
InChIKeyJAFULNHSGHLXBH-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.04
Rot. Bonds5

About 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 20782883) has the molecular formula C31H20N2O6 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID20782883
Molecular FormulaC31H20N2O6
Molecular Weight516.51 g/mol
Exact Mass516.13
IUPAC Name2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C31H20N2O6/c1-17-3-9-21(10-4-17)39-22-11-7-20(8-12-22)33-30(37)24-14-6-19(16-26(24)31(33)38)27(34)18-5-13-23-25(15-18)29(36)32(2)28(23)35/h3-16H,1-2H3
InChIKeyJAFULNHSGHLXBH-UHFFFAOYSA-N
XLogP5.04
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.04
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-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 20782883) is 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is JAFULNHSGHLXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O6/c1-17-3-9-21(10-4-17)39-22-11-7-20(8-12-22)33-30(37)24-14-6-19(16-26(24)31(33)38)27(34)18-5-13-23-25(15-18)29(36)32(2)28(23)35/h3-16H,1-2H3.
What are the key properties of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 516.51 g/mol, XLogP of 5.04, 5 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-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 20782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).