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

C21H18N2O7 — CID 55304763

IUPACmethyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O7/c1-29-21(28)13-5-4-6-14(11-13)22-17(24)12-30-18(25)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-8,11H,9-10,12H2,1H3,(H,22,24)
InChIKeyPGBDNXJVVWNIQD-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.64
Rot. Bonds7

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

methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate (PubChem CID 55304763) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
PubChem CID55304763
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Namemethyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O7/c1-29-21(28)13-5-4-6-14(11-13)22-17(24)12-30-18(25)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-8,11H,9-10,12H2,1H3,(H,22,24)
InChIKeyPGBDNXJVVWNIQD-UHFFFAOYSA-N
XLogP1.64
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588
dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3534523
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate (CID 55304763) is methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate?
The InChIKey is PGBDNXJVVWNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-29-21(28)13-5-4-6-14(11-13)22-17(24)12-30-18(25)9-10-23-19(26)15-7-2-3-8-16(15)20(23)27/h2-8,11H,9-10,12H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate?
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate has a molecular weight of 410.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 55304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).