2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione

C19H19NO4 — CID 40804129

IUPAC2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
SMILESCCc1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-10,14,21H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyIRDFNUDLWZYSCR-AWEZNQCLSA-N
MW325.36 g/mol
LogP2.28
Rot. Bonds6

About 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione

2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 40804129) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID40804129
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
SMILESCCc1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-10,14,21H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyIRDFNUDLWZYSCR-AWEZNQCLSA-N
XLogP2.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
CID 140774849
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
(5S)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570523
(5R)-3-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570526
5-butyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086975
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione (CID 40804129) is 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione is CCc1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is IRDFNUDLWZYSCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-10,14,21H,2,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione?
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 325.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 40804129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).