(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

C22H18N2O6 — CID 3564306

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C22H18N2O6/c1-2-3-10-23-18(25)16-9-8-13(11-17(16)21(23)28)22(29)30-12-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,11H,2-3,10,12H2,1H3
InChIKeyJIWHJLAFOVUJNQ-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.49
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3564306) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID3564306
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C22H18N2O6/c1-2-3-10-23-18(25)16-9-8-13(11-17(16)21(23)28)22(29)30-12-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,11H,2-3,10,12H2,1H3
InChIKeyJIWHJLAFOVUJNQ-UHFFFAOYSA-N
XLogP2.49
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624638
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2648892
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 3564306) is (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JIWHJLAFOVUJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-2-3-10-23-18(25)16-9-8-13(11-17(16)21(23)28)22(29)30-12-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3564306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).