ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate

C18H23NO5 — CID 84572845

IUPACethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate
SMILESCCOC(=O)C(CC)OCC(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-5-14(17(22)23-6-2)24-11-18(3,4)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,5-6,11H2,1-4H3
InChIKeyMKSQDFQPXWWMPX-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate

ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate (PubChem CID 84572845) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate
PubChem CID84572845
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate
SMILESCCOC(=O)C(CC)OCC(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-5-14(17(22)23-6-2)24-11-18(3,4)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,5-6,11H2,1-4H3
InChIKeyMKSQDFQPXWWMPX-UHFFFAOYSA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.42
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-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]-N,N-dipropylacetamide
CID 84572767
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
N-butyl-2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetamide
CID 84572770
N-benzyl-2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]-N-methylacetamide
CID 84572827
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]-N-(2-ethoxyphenyl)acetamide
CID 84572610
2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]-N-(1-phenylethyl)acetamide
CID 84572826
1-methoxypropan-2-yl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetate
CID 84572873
[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate
CID 10550523
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate?
The IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate (CID 84572845) is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate.
What is the SMILES notation for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate?
The canonical SMILES for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate is CCOC(=O)C(CC)OCC(C)(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate?
The InChIKey is MKSQDFQPXWWMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-14(17(22)23-6-2)24-11-18(3,4)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate?
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate has a molecular weight of 333.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]butanoate is sourced from PubChem (CID 84572845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).