[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C36H29NO8 — CID 23963966

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cc(C)ccc5C)cc4C3=O)c2)c1
InChIInChI=1S/C36H29NO8/c1-20-8-10-22(3)28(14-20)31(38)18-44-35(42)24-6-5-7-26(16-24)37-33(40)27-13-12-25(17-30(27)34(37)41)36(43)45-19-32(39)29-15-21(2)9-11-23(29)4/h5-17H,18-19H2,1-4H3
InChIKeyOSFQTTSDAASUOL-UHFFFAOYSA-N
MW603.63 g/mol
LogP5.80
Rot. Bonds9

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 23963966) has the molecular formula C36H29NO8 and a molecular weight of 603.63 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID23963966
Molecular FormulaC36H29NO8
Molecular Weight603.63 g/mol
Exact Mass603.19
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cc(C)ccc5C)cc4C3=O)c2)c1
InChIInChI=1S/C36H29NO8/c1-20-8-10-22(3)28(14-20)31(38)18-44-35(42)24-6-5-7-26(16-24)37-33(40)27-13-12-25(17-30(27)34(37)41)36(43)45-19-32(39)29-15-21(2)9-11-23(29)4/h5-17H,18-19H2,1-4H3
InChIKeyOSFQTTSDAASUOL-UHFFFAOYSA-N
XLogP5.80
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 23963966) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cc(C)ccc5C)cc4C3=O)c2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OSFQTTSDAASUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO8/c1-20-8-10-22(3)28(14-20)31(38)18-44-35(42)24-6-5-7-26(16-24)37-33(40)27-13-12-25(17-30(27)34(37)41)36(43)45-19-32(39)29-15-21(2)9-11-23(29)4/h5-17H,18-19H2,1-4H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 603.63 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23963966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).