ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate

C20H19NO6 — CID 26007482

IUPACethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO6/c1-2-26-20(25)13-7-9-15(10-8-13)27-12-14(22)11-21-18(23)16-5-3-4-6-17(16)19(21)24/h3-10,14,22H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyIFAMDZUQNHXUKQ-AWEZNQCLSA-N
MW369.37 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate

ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate (PubChem CID 26007482) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
PubChem CID26007482
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO6/c1-2-26-20(25)13-7-9-15(10-8-13)27-12-14(22)11-21-18(23)16-5-3-4-6-17(16)19(21)24/h3-10,14,22H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyIFAMDZUQNHXUKQ-AWEZNQCLSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-[3-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 24562492
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
CID 140774849
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
CID 142708152
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
CID 14536972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate (CID 26007482) is ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is IFAMDZUQNHXUKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO6/c1-2-26-20(25)13-7-9-15(10-8-13)27-12-14(22)11-21-18(23)16-5-3-4-6-17(16)19(21)24/h3-10,14,22H,2,11-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate?
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 369.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 26007482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).