phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H13Cl2NO5 — CID 1159373

IUPACphenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)c1ccccc1
InChIInChI=1S/C23H13Cl2NO5/c24-15-7-9-19(18(25)11-15)26-21(28)16-8-6-14(10-17(16)22(26)29)23(30)31-12-20(27)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyGFJMQTGXHBOTFJ-UHFFFAOYSA-N
MW454.27 g/mol
LogP4.83
Rot. Bonds5

About phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate

phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1159373) has the molecular formula C23H13Cl2NO5 and a molecular weight of 454.27 g/mol. Its IUPAC name is phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1159373
Molecular FormulaC23H13Cl2NO5
Molecular Weight454.27 g/mol
Exact Mass453.02
IUPAC Namephenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)c1ccccc1
InChIInChI=1S/C23H13Cl2NO5/c24-15-7-9-19(18(25)11-15)26-21(28)16-8-6-14(10-17(16)22(26)29)23(30)31-12-20(27)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyGFJMQTGXHBOTFJ-UHFFFAOYSA-N
XLogP4.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 54.83
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] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-(2,4-dichlorophenyl)-5-[2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 129198914
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1159373) is phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GFJMQTGXHBOTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2NO5/c24-15-7-9-19(18(25)11-15)26-21(28)16-8-6-14(10-17(16)22(26)29)23(30)31-12-20(27)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 454.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1159373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).