[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate

C29H25NO7 — CID 5062804

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1
InChIInChI=1S/C29H25NO7/c1-4-15-36-28(34)20-9-12-22(13-10-20)30-26(32)23-14-11-21(16-24(23)27(30)33)29(35)37-18(3)25(31)19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3
InChIKeyRIDOLNIEZCXDOB-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.79
Rot. Bonds8

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate (PubChem CID 5062804) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
PubChem CID5062804
Molecular FormulaC29H25NO7
Molecular Weight499.52 g/mol
Exact Mass499.16
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1
InChIInChI=1S/C29H25NO7/c1-4-15-36-28(34)20-9-12-22(13-10-20)30-26(32)23-14-11-21(16-24(23)27(30)33)29(35)37-18(3)25(31)19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3
InChIKeyRIDOLNIEZCXDOB-UHFFFAOYSA-N
XLogP4.79
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate (CID 5062804) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate is CCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The InChIKey is RIDOLNIEZCXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO7/c1-4-15-36-28(34)20-9-12-22(13-10-20)30-26(32)23-14-11-21(16-24(23)27(30)33)29(35)37-18(3)25(31)19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 5062804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).