dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate

C24H24N2O7 — CID 2789923

IUPACdimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H24N2O7/c1-13(2)11-19(26-21(28)15-7-5-6-8-16(15)22(26)29)20(27)25-18-12-14(23(30)32-3)9-10-17(18)24(31)33-4/h5-10,12-13,19H,11H2,1-4H3,(H,25,27)
InChIKeyIKZNTQDWTRJNSM-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.91
Rot. Bonds7

About dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2789923) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID2789923
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Namedimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H24N2O7/c1-13(2)11-19(26-21(28)15-7-5-6-8-16(15)22(26)29)20(27)25-18-12-14(23(30)32-3)9-10-17(18)24(31)33-4/h5-10,12-13,19H,11H2,1-4H3,(H,25,27)
InChIKeyIKZNTQDWTRJNSM-UHFFFAOYSA-N
XLogP2.91
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate (CID 2789923) is dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is IKZNTQDWTRJNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-13(2)11-19(26-21(28)15-7-5-6-8-16(15)22(26)29)20(27)25-18-12-14(23(30)32-3)9-10-17(18)24(31)33-4/h5-10,12-13,19H,11H2,1-4H3,(H,25,27).
What are the key properties of dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 452.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2789923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).