[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate

C23H13Cl2NO5 — CID 1332724

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H13Cl2NO5/c24-17-10-9-13(11-18(17)25)20(27)12-31-23(30)16-7-3-4-8-19(16)26-21(28)14-5-1-2-6-15(14)22(26)29/h1-11H,12H2
InChIKeyFKCOVRUPDCFZGX-UHFFFAOYSA-N
MW454.27 g/mol
LogP4.83
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1332724) has the molecular formula C23H13Cl2NO5 and a molecular weight of 454.27 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1332724
Molecular FormulaC23H13Cl2NO5
Molecular Weight454.27 g/mol
Exact Mass453.02
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H13Cl2NO5/c24-17-10-9-13(11-18(17)25)20(27)12-31-23(30)16-7-3-4-8-19(16)26-21(28)14-5-1-2-6-15(14)22(26)29/h1-11H,12H2
InChIKeyFKCOVRUPDCFZGX-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-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126187854
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate (CID 1332724) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is FKCOVRUPDCFZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2NO5/c24-17-10-9-13(11-18(17)25)20(27)12-31-23(30)16-7-3-4-8-19(16)26-21(28)14-5-1-2-6-15(14)22(26)29/h1-11H,12H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate 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 [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1332724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).