phenacyl 1,3-dioxoisoindole-5-carboxylate

C17H11NO5 — CID 23766609

IUPACphenacyl 1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1
InChIInChI=1S/C17H11NO5/c19-14(10-4-2-1-3-5-10)9-23-17(22)11-6-7-12-13(8-11)16(21)18-15(12)20/h1-8H,9H2,(H,18,20,21)
InChIKeyQHHFVAIPLSBTEH-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.61
Rot. Bonds4

About phenacyl 1,3-dioxoisoindole-5-carboxylate

phenacyl 1,3-dioxoisoindole-5-carboxylate (PubChem CID 23766609) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is phenacyl 1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 1,3-dioxoisoindole-5-carboxylate
PubChem CID23766609
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Namephenacyl 1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1
InChIInChI=1S/C17H11NO5/c19-14(10-4-2-1-3-5-10)9-23-17(22)11-6-7-12-13(8-11)16(21)18-15(12)20/h1-8H,9H2,(H,18,20,21)
InChIKeyQHHFVAIPLSBTEH-UHFFFAOYSA-N
XLogP1.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
phenacyl 4-aminobenzoate
CID 781350
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
phenacyl 3-bromo-4-methylbenzoate
CID 882326
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530

Frequently Asked Questions

What is the IUPAC name of phenacyl 1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 1,3-dioxoisoindole-5-carboxylate (CID 23766609) is phenacyl 1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1.
What is the InChIKey of phenacyl 1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QHHFVAIPLSBTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5/c19-14(10-4-2-1-3-5-10)9-23-17(22)11-6-7-12-13(8-11)16(21)18-15(12)20/h1-8H,9H2,(H,18,20,21).
What are the key properties of phenacyl 1,3-dioxoisoindole-5-carboxylate?
phenacyl 1,3-dioxoisoindole-5-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23766609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).