2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione

C18H14N2O4 — CID 140774849

IUPAC2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O4/c1-19-12-6-8-14(9-7-12)24-11-13(21)10-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,21H,10-11H2/t13-/m1/s1
InChIKeyJOUBHKHTVZZUOE-CYBMUJFWSA-N
MW322.32 g/mol
LogP2.27
Rot. Bonds5

About 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione

2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione (PubChem CID 140774849) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
PubChem CID140774849
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O4/c1-19-12-6-8-14(9-7-12)24-11-13(21)10-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,21H,10-11H2/t13-/m1/s1
InChIKeyJOUBHKHTVZZUOE-CYBMUJFWSA-N
XLogP2.27
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione
CID 101088829
2-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propoxy]isoindole-1,3-dione
CID 715638
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3386011
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione (CID 140774849) is 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione is [C-]#[N+]c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione?
The InChIKey is JOUBHKHTVZZUOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-19-12-6-8-14(9-7-12)24-11-13(21)10-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,21H,10-11H2/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione?
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione has a molecular weight of 322.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 140774849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).