(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H22ClNO4 — CID 19170525

IUPAC(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1cc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H22ClNO4/c1-12(2)9-18(22(27)28-15-10-13(3)19(23)14(4)11-15)24-20(25)16-7-5-6-8-17(16)21(24)26/h5-8,10-12,18H,9H2,1-4H3
InChIKeyYGFOHDKJXFNMNF-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.57
Rot. Bonds5

About (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 19170525) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID19170525
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1cc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H22ClNO4/c1-12(2)9-18(22(27)28-15-10-13(3)19(23)14(4)11-15)24-20(25)16-7-5-6-8-17(16)21(24)26/h5-8,10-12,18H,9H2,1-4H3
InChIKeyYGFOHDKJXFNMNF-UHFFFAOYSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.57
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-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2902348
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
CID 12031655
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 8886668
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 19170525) is (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is Cc1cc(OC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is YGFOHDKJXFNMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-12(2)9-18(22(27)28-15-10-13(3)19(23)14(4)11-15)24-20(25)16-7-5-6-8-17(16)21(24)26/h5-8,10-12,18H,9H2,1-4H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 399.87 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 19170525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).