[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate

C28H26N2O5 — CID 56698215

IUPAC[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC(C(=O)OC(C(=O)Nc1c(C)cccc1C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26N2O5/c1-4-22(30-26(32)20-15-8-9-16-21(20)27(30)33)28(34)35-24(19-13-6-5-7-14-19)25(31)29-23-17(2)11-10-12-18(23)3/h5-16,22,24H,4H2,1-3H3,(H,29,31)
InChIKeyAUBHKFKKMCMCPW-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.60
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate

[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 56698215) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID56698215
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC(C(=O)OC(C(=O)Nc1c(C)cccc1C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26N2O5/c1-4-22(30-26(32)20-15-8-9-16-21(20)27(30)33)28(34)35-24(19-13-6-5-7-14-19)25(31)29-23-17(2)11-10-12-18(23)3/h5-16,22,24H,4H2,1-3H3,(H,29,31)
InChIKeyAUBHKFKKMCMCPW-UHFFFAOYSA-N
XLogP4.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.60
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 [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate (CID 56698215) is [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate is CCC(C(=O)OC(C(=O)Nc1c(C)cccc1C)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AUBHKFKKMCMCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-4-22(30-26(32)20-15-8-9-16-21(20)27(30)33)28(34)35-24(19-13-6-5-7-14-19)25(31)29-23-17(2)11-10-12-18(23)3/h5-16,22,24H,4H2,1-3H3,(H,29,31).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate?
[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 470.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 56698215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).