2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H19NO4 — CID 827675

IUPAC2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-12(2)11-25-20(24)14-6-9-16-17(10-14)19(23)21(18(16)22)15-7-4-13(3)5-8-15/h4-10,12H,11H2,1-3H3
InChIKeyYEBRNTWZOGAAKY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.61
Rot. Bonds4

About 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 827675) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID827675
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-12(2)11-25-20(24)14-6-9-16-17(10-14)19(23)21(18(16)22)15-7-4-13(3)5-8-15/h4-10,12H,11H2,1-3H3
InChIKeyYEBRNTWZOGAAKY-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 827675) is 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1.
What is the InChIKey of 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is YEBRNTWZOGAAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12(2)11-25-20(24)14-6-9-16-17(10-14)19(23)21(18(16)22)15-7-4-13(3)5-8-15/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 827675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).