(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C21H21NO4 — CID 84831473

IUPAC(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)12-18(21(25)26-15-10-8-14(3)9-11-15)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3
InChIKeyOFBOLKWCXGMNTF-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.61
Rot. Bonds5

About (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 84831473) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID84831473
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)12-18(21(25)26-15-10-8-14(3)9-11-15)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3
InChIKeyOFBOLKWCXGMNTF-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.61
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

(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2902348
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
CID 12031655
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 84831473) is (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is Cc1ccc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is OFBOLKWCXGMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)12-18(21(25)26-15-10-8-14(3)9-11-15)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3.
What are the key properties of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 351.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 84831473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).