2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate

C25H28N2O6 — CID 19171665

IUPAC2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
SMILESCCOCCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-2-32-16-17-33-25(31)18-11-13-19(14-12-18)26-22(28)10-4-3-7-15-27-23(29)20-8-5-6-9-21(20)24(27)30/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,26,28)
InChIKeyVFYYTQSBPQMARI-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.67
Rot. Bonds12

About 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate

2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate (PubChem CID 19171665) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
PubChem CID19171665
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
SMILESCCOCCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-2-32-16-17-33-25(31)18-11-13-19(14-12-18)26-22(28)10-4-3-7-15-27-23(29)20-8-5-6-9-21(20)24(27)30/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,26,28)
InChIKeyVFYYTQSBPQMARI-UHFFFAOYSA-N
XLogP3.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
2-ethoxyethyl 4-[(2-phenylacetyl)amino]benzoate
CID 19171765
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
N-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]phenyl]hexanamide
CID 7960039
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The IUPAC name of 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate (CID 19171665) is 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The canonical SMILES for 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate is CCOCCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The InChIKey is VFYYTQSBPQMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-2-32-16-17-33-25(31)18-11-13-19(14-12-18)26-22(28)10-4-3-7-15-27-23(29)20-8-5-6-9-21(20)24(27)30/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,26,28).
What are the key properties of 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate has a molecular weight of 452.51 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate is sourced from PubChem (CID 19171665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).