(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

C19H17NO4 — CID 2788098

IUPAC(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-11-7-6-8-12(2)16(11)24-19(23)13(3)20-17(21)14-9-4-5-10-15(14)18(20)22/h4-10,13H,1-3H3
InChIKeyKMXBSLPFAMIHFW-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.89
Rot. Bonds3

About (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2788098) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2788098
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-11-7-6-8-12(2)16(11)24-19(23)13(3)20-17(21)14-9-4-5-10-15(14)18(20)22/h4-10,13H,1-3H3
InChIKeyKMXBSLPFAMIHFW-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597358
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926510
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
naphthalen-1-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597031
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2788098) is (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cccc(C)c1OC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KMXBSLPFAMIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-7-6-8-12(2)16(11)24-19(23)13(3)20-17(21)14-9-4-5-10-15(14)18(20)22/h4-10,13H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2788098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).