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

C21H18N2O6 — CID 2898064

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-13-6-8-14(9-7-13)17(24)12-29-19(26)10-22-18(25)11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyXZINQYDUUFYKSR-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.13
Rot. Bonds7

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

[2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (PubChem CID 2898064) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
PubChem CID2898064
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-13-6-8-14(9-7-13)17(24)12-29-19(26)10-22-18(25)11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyXZINQYDUUFYKSR-UHFFFAOYSA-N
XLogP1.13
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (CID 2898064) is [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The InChIKey is XZINQYDUUFYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13-6-8-14(9-7-13)17(24)12-29-19(26)10-22-18(25)11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-9H,10-12H2,1H3,(H,22,25).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate has a molecular weight of 394.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 2898064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).