[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C32H19Cl2NO8 — CID 126188950

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H19Cl2NO8/c33-22-9-4-18(5-10-22)27(36)16-42-31(40)20-2-1-3-24(14-20)35-29(38)25-13-8-21(15-26(25)30(35)39)32(41)43-17-28(37)19-6-11-23(34)12-7-19/h1-15H,16-17H2
InChIKeyNGDGCEKRZLMSCD-UHFFFAOYSA-N
MW616.41 g/mol
LogP5.87
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126188950) has the molecular formula C32H19Cl2NO8 and a molecular weight of 616.41 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126188950
Molecular FormulaC32H19Cl2NO8
Molecular Weight616.41 g/mol
Exact Mass615.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H19Cl2NO8/c33-22-9-4-18(5-10-22)27(36)16-42-31(40)20-2-1-3-24(14-20)35-29(38)25-13-8-21(15-26(25)30(35)39)32(41)43-17-28(37)19-6-11-23(34)12-7-19/h1-15H,16-17H2
InChIKeyNGDGCEKRZLMSCD-UHFFFAOYSA-N
XLogP5.87
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
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
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126188950) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NGDGCEKRZLMSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl2NO8/c33-22-9-4-18(5-10-22)27(36)16-42-31(40)20-2-1-3-24(14-20)35-29(38)25-13-8-21(15-26(25)30(35)39)32(41)43-17-28(37)19-6-11-23(34)12-7-19/h1-15H,16-17H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 616.41 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126188950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).