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

C21H19NO5 — CID 29459891

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1C
InChIInChI=1S/C21H19NO5/c1-11-5-6-14(9-12(11)2)18(23)13(3)27-21(26)15-7-8-16-17(10-15)20(25)22(4)19(16)24/h5-10,13H,1-4H3/t13-/m1/s1
InChIKeyNGTQHLGAGZIJAA-CYBMUJFWSA-N
MW365.39 g/mol
LogP2.96
Rot. Bonds4

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

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 29459891) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID29459891
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1C
InChIInChI=1S/C21H19NO5/c1-11-5-6-14(9-12(11)2)18(23)13(3)27-21(26)15-7-8-16-17(10-15)20(25)22(4)19(16)24/h5-10,13H,1-4H3/t13-/m1/s1
InChIKeyNGTQHLGAGZIJAA-CYBMUJFWSA-N
XLogP2.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55357658
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42968942

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 29459891) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NGTQHLGAGZIJAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19NO5/c1-11-5-6-14(9-12(11)2)18(23)13(3)27-21(26)15-7-8-16-17(10-15)20(25)22(4)19(16)24/h5-10,13H,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 29459891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).