[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C17H18Cl2N2O5 — CID 55324811

IUPAC[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(CC)C(=O)COC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-4-20(5-2)14(22)8-26-17(25)9(3)21-15(23)10-6-12(18)13(19)7-11(10)16(21)24/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUYYHYIQMCUWJKT-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.39
Rot. Bonds6

About [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55324811) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55324811
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(CC)C(=O)COC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O5/c1-4-20(5-2)14(22)8-26-17(25)9(3)21-15(23)10-6-12(18)13(19)7-11(10)16(21)24/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUYYHYIQMCUWJKT-UHFFFAOYSA-N
XLogP2.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 55324811) is [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is CCN(CC)C(=O)COC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UYYHYIQMCUWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-4-20(5-2)14(22)8-26-17(25)9(3)21-15(23)10-6-12(18)13(19)7-11(10)16(21)24/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 401.25 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55324811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).