pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C23H24N2O5 — CID 19169158

IUPACpentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-2-3-6-15-30-23(29)16-9-11-17(12-10-16)24-20(26)13-14-25-21(27)18-7-4-5-8-19(18)22(25)28/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,24,26)
InChIKeyUURAYGCORKEHSD-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.66
Rot. Bonds9

About pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 19169158) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namepentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID19169158
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namepentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-2-3-6-15-30-23(29)16-9-11-17(12-10-16)24-20(26)13-14-25-21(27)18-7-4-5-8-19(18)22(25)28/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,24,26)
InChIKeyUURAYGCORKEHSD-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19171665
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
butyl 4-(decanoylamino)benzoate
CID 3404776
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
N-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]phenyl]hexanamide
CID 7960039
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
CID 19173316
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 19169158) is pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is UURAYGCORKEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-3-6-15-30-23(29)16-9-11-17(12-10-16)24-20(26)13-14-25-21(27)18-7-4-5-8-19(18)22(25)28/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,24,26).
What are the key properties of pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 19169158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).