(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C24H27NO4 — CID 3886159

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27NO4/c1-15-12-17(24(3,4)5)13-16(2)20(15)14-29-21(26)10-11-25-22(27)18-8-6-7-9-19(18)23(25)28/h6-9,12-13H,10-11,14H2,1-5H3
InChIKeyKWENDMRFLNCKBU-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.33
Rot. Bonds5

About (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3886159) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3886159
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27NO4/c1-15-12-17(24(3,4)5)13-16(2)20(15)14-29-21(26)10-11-25-22(27)18-8-6-7-9-19(18)23(25)28/h6-9,12-13H,10-11,14H2,1-5H3
InChIKeyKWENDMRFLNCKBU-UHFFFAOYSA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.33
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

(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606374
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2960881
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 3886159) is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KWENDMRFLNCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-12-17(24(3,4)5)13-16(2)20(15)14-29-21(26)10-11-25-22(27)18-8-6-7-9-19(18)23(25)28/h6-9,12-13H,10-11,14H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 393.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3886159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).