methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate

C18H14N2O5 — CID 699555

IUPACmethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-9H,10H2,1H3,(H,19,21)
InChIKeyUJIAXHSPZRDBSG-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.71
Rot. Bonds4

About methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate

methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate (PubChem CID 699555) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
PubChem CID699555
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-9H,10H2,1H3,(H,19,21)
InChIKeyUJIAXHSPZRDBSG-UHFFFAOYSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.71
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 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate (CID 699555) is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The InChIKey is UJIAXHSPZRDBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate has a molecular weight of 338.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 699555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).