ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate

C16H17Cl2NO4 — CID 7334179

IUPACethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCC[C@H](C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyBZSKOVLQLAYBJX-CYBMUJFWSA-N
MW358.22 g/mol
LogP3.71
Rot. Bonds6

About ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate

ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 7334179) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID7334179
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Nameethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCC[C@H](C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyBZSKOVLQLAYBJX-CYBMUJFWSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
5,6-Dichloro-2-(2-morpholin-4-ylethyl)isoindole-1,3-dione
CID 54771827
2-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 2925306
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 3,4-dichlorobenzoate
CID 1186676
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 3355361
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 17419609
methyl 2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2901039
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
CID 2900250
N-(4,5-Dichlorophthaloyl)-L-threonine
CID 76331153
butyl 6-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1726648
(2r)-2-(5,6-Dichloro-1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)-3-Phenylpropanoic Acid
CID 1330962
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoic acid
CID 2901491

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate (CID 7334179) is ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate is CCCC[C@H](C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is BZSKOVLQLAYBJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 358.22 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 7334179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).