methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C19H16N2O5 — CID 2787705

IUPACmethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-11(21-17(23)14-5-3-4-6-15(14)18(21)24)16(22)20-13-9-7-12(8-10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22)
InChIKeyPRDYXYYFNITLSD-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.10
Rot. Bonds4

About methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 2787705) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID2787705
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-11(21-17(23)14-5-3-4-6-15(14)18(21)24)16(22)20-13-9-7-12(8-10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22)
InChIKeyPRDYXYYFNITLSD-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
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 methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 2787705) is methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is PRDYXYYFNITLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11(21-17(23)14-5-3-4-6-15(14)18(21)24)16(22)20-13-9-7-12(8-10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22).
What are the key properties of methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 2787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).