methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C18H15NO4 — CID 823424

IUPACmethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C18H15NO4/c1-10-4-5-11(2)15(8-10)19-16(20)13-7-6-12(18(22)23-3)9-14(13)17(19)21/h4-9H,1-3H3
InChIKeyLJWZPGJRCDYJRZ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 823424) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID823424
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C18H15NO4/c1-10-4-5-11(2)15(8-10)19-16(20)13-7-6-12(18(22)23-3)9-14(13)17(19)21/h4-9H,1-3H3
InChIKeyLJWZPGJRCDYJRZ-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.89
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

5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4675484

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 823424) is methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.
What is the InChIKey of methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LJWZPGJRCDYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-4-5-11(2)15(8-10)19-16(20)13-7-6-12(18(22)23-3)9-14(13)17(19)21/h4-9H,1-3H3.
What are the key properties of methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 823424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).