[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C27H16ClNO5 — CID 1341941

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H16ClNO5/c28-19-11-7-16(8-12-19)23(30)15-34-27(33)18-9-13-20(14-10-18)29-25(31)21-5-1-3-17-4-2-6-22(24(17)21)26(29)32/h1-14H,15H2
InChIKeyZOPVFCPLRXZJOU-UHFFFAOYSA-N
MW469.88 g/mol
LogP5.33
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 1341941) has the molecular formula C27H16ClNO5 and a molecular weight of 469.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID1341941
Molecular FormulaC27H16ClNO5
Molecular Weight469.88 g/mol
Exact Mass469.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H16ClNO5/c28-19-11-7-16(8-12-19)23(30)15-34-27(33)18-9-13-20(14-10-18)29-25(31)21-5-1-3-17-4-2-6-22(24(17)21)26(29)32/h1-14H,15H2
InChIKeyZOPVFCPLRXZJOU-UHFFFAOYSA-N
XLogP5.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 2593572
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46827770
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate
CID 4110956
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 1341941) is [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is ZOPVFCPLRXZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClNO5/c28-19-11-7-16(8-12-19)23(30)15-34-27(33)18-9-13-20(14-10-18)29-25(31)21-5-1-3-17-4-2-6-22(24(17)21)26(29)32/h1-14H,15H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 469.88 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 1341941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).