ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate

C20H19NO6 — CID 14536972

IUPACethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO6/c1-2-26-18(23)12-27-14-9-7-13(8-10-14)17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,17,22H,2,11-12H2,1H3
InChIKeyUPXMFBDHNOGTBK-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.96
Rot. Bonds7

About ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate

ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate (PubChem CID 14536972) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
PubChem CID14536972
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO6/c1-2-26-18(23)12-27-14-9-7-13(8-10-14)17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,17,22H,2,11-12H2,1H3
InChIKeyUPXMFBDHNOGTBK-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
2-[2-(4-aminophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 43461566
2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 14536961
(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 3502927
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
(1,3-dioxoisoindol-2-yl)methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 2555543
ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 70387768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate (CID 14536972) is ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate?
The InChIKey is UPXMFBDHNOGTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-2-26-18(23)12-27-14-9-7-13(8-10-14)17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,17,22H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate?
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate has a molecular weight of 369.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate is sourced from PubChem (CID 14536972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).