[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C24H24N2O6 — CID 55357658

IUPAC[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H24N2O6/c1-13(19(27)14-6-9-16(10-7-14)25-23(31)24(2,3)4)32-22(30)15-8-11-17-18(12-15)21(29)26(5)20(17)28/h6-13H,1-5H3,(H,25,31)
InChIKeyIZSOHKNLUPBNDK-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.33
Rot. Bonds5

About [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55357658) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55357658
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H24N2O6/c1-13(19(27)14-6-9-16(10-7-14)25-23(31)24(2,3)4)32-22(30)15-8-11-17-18(12-15)21(29)26(5)20(17)28/h6-13H,1-5H3,(H,25,31)
InChIKeyIZSOHKNLUPBNDK-UHFFFAOYSA-N
XLogP3.33
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 55402603
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 55358131
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785243
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746964
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243
2,2-dimethyl-N-[4-[(2S)-2-methylbutanoyl]phenyl]propanamide
CID 97135002
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 55357658) is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IZSOHKNLUPBNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-13(19(27)14-6-9-16(10-7-14)25-23(31)24(2,3)4)32-22(30)15-8-11-17-18(12-15)21(29)26(5)20(17)28/h6-13H,1-5H3,(H,25,31).
What are the key properties of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55357658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).