(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

C21H20N2O5 — CID 8874053

IUPAC(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3cccc(NC(C)=O)c3)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-4-10-23-19(25)17-9-8-14(11-18(17)20(23)26)21(27)28-16-7-5-6-15(12-16)22-13(2)24/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyUBFDPEFXONRUEI-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.26
Rot. Bonds6

About (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8874053) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID8874053
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3cccc(NC(C)=O)c3)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-4-10-23-19(25)17-9-8-14(11-18(17)20(23)26)21(27)28-16-7-5-6-15(12-16)22-13(2)24/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyUBFDPEFXONRUEI-UHFFFAOYSA-N
XLogP3.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 8874068
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
CID 9322235
(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 8874053) is (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)Oc3cccc(NC(C)=O)c3)cc2C1=O.
What is the InChIKey of (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UBFDPEFXONRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-4-10-23-19(25)17-9-8-14(11-18(17)20(23)26)21(27)28-16-7-5-6-15(12-16)22-13(2)24/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24).
What are the key properties of (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8874053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).