(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate

C21H21NO4 — CID 9324330

IUPAC(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1C
InChIInChI=1S/C21H21NO4/c1-12(2)11-22-19(23)17-8-6-15(10-18(17)20(22)24)21(25)26-16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3
InChIKeyTXXBIFYSRTUFJW-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.77
Rot. Bonds4

About (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate

(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 9324330) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID9324330
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1C
InChIInChI=1S/C21H21NO4/c1-12(2)11-22-19(23)17-8-6-15(10-18(17)20(22)24)21(25)26-16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3
InChIKeyTXXBIFYSRTUFJW-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.77
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

(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
CID 163569340
bis([4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;bis([4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxy-3-methylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);bis([4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate)
CID 163541013
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
N-(2,5-dimethoxyphenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 1330294
(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188033
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
N-tert-butyl-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320739
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate (CID 9324330) is (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is TXXBIFYSRTUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12(2)11-22-19(23)17-8-6-15(10-18(17)20(22)24)21(25)26-16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3.
What are the key properties of (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 9324330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).