[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C21H17Cl2NO6 — CID 3382223

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O
InChIInChI=1S/C21H17Cl2NO6/c1-29-8-2-7-24-19(26)14-5-3-12(9-16(14)20(24)27)21(28)30-11-18(25)15-6-4-13(22)10-17(15)23/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyACJDYUSQTRKDBO-UHFFFAOYSA-N
MW450.27 g/mol
LogP3.67
Rot. Bonds8

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3382223) has the molecular formula C21H17Cl2NO6 and a molecular weight of 450.27 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3382223
Molecular FormulaC21H17Cl2NO6
Molecular Weight450.27 g/mol
Exact Mass449.04
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O
InChIInChI=1S/C21H17Cl2NO6/c1-29-8-2-7-24-19(26)14-5-3-12(9-16(14)20(24)27)21(28)30-11-18(25)15-6-4-13(22)10-17(15)23/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyACJDYUSQTRKDBO-UHFFFAOYSA-N
XLogP3.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 4167760
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2642625
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738478
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55727336

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 3382223) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ACJDYUSQTRKDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO6/c1-29-8-2-7-24-19(26)14-5-3-12(9-16(14)20(24)27)21(28)30-11-18(25)15-6-4-13(22)10-17(15)23/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 450.27 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3382223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).