[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate

C27H19Cl2NO7 — CID 4167760

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3C2=O)cc1
InChIInChI=1S/C27H19Cl2NO7/c1-2-11-36-26(34)15-3-7-18(8-4-15)30-24(32)19-9-5-16(12-21(19)25(30)33)27(35)37-14-23(31)20-10-6-17(28)13-22(20)29/h3-10,12-13H,2,11,14H2,1H3
InChIKeyFFTVORCVCMZGTR-UHFFFAOYSA-N
MW540.36 g/mol
LogP5.40
Rot. Bonds8

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate (PubChem CID 4167760) has the molecular formula C27H19Cl2NO7 and a molecular weight of 540.36 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
PubChem CID4167760
Molecular FormulaC27H19Cl2NO7
Molecular Weight540.36 g/mol
Exact Mass539.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3C2=O)cc1
InChIInChI=1S/C27H19Cl2NO7/c1-2-11-36-26(34)15-3-7-18(8-4-15)30-24(32)19-9-5-16(12-21(19)25(30)33)27(35)37-14-23(31)20-10-6-17(28)13-22(20)29/h3-10,12-13H,2,11,14H2,1H3
InChIKeyFFTVORCVCMZGTR-UHFFFAOYSA-N
XLogP5.40
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 3382223
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
[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-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506203
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725604
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725605

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate (CID 4167760) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate is CCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3C2=O)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
The InChIKey is FFTVORCVCMZGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2NO7/c1-2-11-36-26(34)15-3-7-18(8-4-15)30-24(32)19-9-5-16(12-21(19)25(30)33)27(35)37-14-23(31)20-10-6-17(28)13-22(20)29/h3-10,12-13H,2,11,14H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate has a molecular weight of 540.36 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 4167760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).