[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C27H24N2O5 — CID 1188281

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1
InChIInChI=1S/C27H24N2O5/c1-17-8-11-23(18(2)14-17)28-24(30)16-34-27(33)20-9-10-21-22(15-20)26(32)29(25(21)31)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,30)
InChIKeyOLEZBHATMNXRKP-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.94
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 1188281) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID1188281
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1
InChIInChI=1S/C27H24N2O5/c1-17-8-11-23(18(2)14-17)28-24(30)16-34-27(33)20-9-10-21-22(15-20)26(32)29(25(21)31)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,30)
InChIKeyOLEZBHATMNXRKP-UHFFFAOYSA-N
XLogP3.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.94
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-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 1188281) is [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is OLEZBHATMNXRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-17-8-11-23(18(2)14-17)28-24(30)16-34-27(33)20-9-10-21-22(15-20)26(32)29(25(21)31)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,30).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 1188281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).