ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate

C18H16N2O4 — CID 707052

IUPACethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H16N2O4/c1-2-24-18(23)12-7-9-13(10-8-12)19-11-20-16(21)14-5-3-4-6-15(14)17(20)22/h3-10,19H,2,11H2,1H3
InChIKeyUBQTZGQXQLUMKZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.53
Rot. Bonds5

About ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate

ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate (PubChem CID 707052) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate
PubChem CID707052
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H16N2O4/c1-2-24-18(23)12-7-9-13(10-8-12)19-11-20-16(21)14-5-3-4-6-15(14)17(20)22/h3-10,19H,2,11H2,1H3
InChIKeyUBQTZGQXQLUMKZ-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.53
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 ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate (CID 707052) is ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The InChIKey is UBQTZGQXQLUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-24-18(23)12-7-9-13(10-8-12)19-11-20-16(21)14-5-3-4-6-15(14)17(20)22/h3-10,19H,2,11H2,1H3.
What are the key properties of ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate?
ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoate is sourced from PubChem (CID 707052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).