(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

C26H23NO4 — CID 19177523

IUPAC(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C(C)(C)C)c1
InChIInChI=1S/C26H23NO4/c1-16-12-13-22(21(14-16)26(2,3)4)31-25(30)17-8-7-9-18(15-17)27-23(28)19-10-5-6-11-20(19)24(27)29/h5-15H,1-4H3
InChIKeyQAHYUTDLFHYYAA-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.31
Rot. Bonds3

About (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 19177523) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID19177523
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C(C)(C)C)c1
InChIInChI=1S/C26H23NO4/c1-16-12-13-22(21(14-16)26(2,3)4)31-25(30)17-8-7-9-18(15-17)27-23(28)19-10-5-6-11-20(19)24(27)29/h5-15H,1-4H3
InChIKeyQAHYUTDLFHYYAA-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.31
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

(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
CID 59395003
(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
CID 9109345
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 19177523) is (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is Cc1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is QAHYUTDLFHYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-16-12-13-22(21(14-16)26(2,3)4)31-25(30)17-8-7-9-18(15-17)27-23(28)19-10-5-6-11-20(19)24(27)29/h5-15H,1-4H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 413.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 19177523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).