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

C19H13Cl2NO5 — CID 6552560

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13Cl2NO5/c1-10(22-17(24)12-4-2-3-5-13(12)18(22)25)19(26)27-9-16(23)14-7-6-11(20)8-15(14)21/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyLFFZIIIFMGYBOX-JTQLQIEISA-N
MW406.22 g/mol
LogP3.40
Rot. Bonds5

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 6552560) has the molecular formula C19H13Cl2NO5 and a molecular weight of 406.22 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID6552560
Molecular FormulaC19H13Cl2NO5
Molecular Weight406.22 g/mol
Exact Mass405.02
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13Cl2NO5/c1-10(22-17(24)12-4-2-3-5-13(12)18(22)25)19(26)27-9-16(23)14-7-6-11(20)8-15(14)21/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyLFFZIIIFMGYBOX-JTQLQIEISA-N
XLogP3.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.40
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-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3428556
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46508926
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596919
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 6552560) is [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LFFZIIIFMGYBOX-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13Cl2NO5/c1-10(22-17(24)12-4-2-3-5-13(12)18(22)25)19(26)27-9-16(23)14-7-6-11(20)8-15(14)21/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 406.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 6552560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).