(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

C19H16N2O5 — CID 110670574

IUPAC(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCc1ccc(OC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)26-17(23)10-20-16(22)11-21-18(24)14-4-2-3-5-15(14)19(21)25/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyBOIHGJMGCATREQ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.31
Rot. Bonds5

About (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (PubChem CID 110670574) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
PubChem CID110670574
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCc1ccc(OC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)26-17(23)10-20-16(22)11-21-18(24)14-4-2-3-5-15(14)19(21)25/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyBOIHGJMGCATREQ-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
(2-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670277
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101433212
(2-methoxyphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670967
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
N-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-4-methylbenzamide
CID 108537946
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
N-[(2,5-dimethylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110779654
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-propan-2-ylacetamide
CID 9017561
N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetamide
CID 7535563
(4-methylphenyl) 2-(3-phenylpropanoylamino)acetate
CID 110670571

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The IUPAC name of (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (CID 110670574) is (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The canonical SMILES for (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is Cc1ccc(OC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The InChIKey is BOIHGJMGCATREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)26-17(23)10-20-16(22)11-21-18(24)14-4-2-3-5-15(14)19(21)25/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate has a molecular weight of 352.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 110670574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).