2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione

C20H17FN2O4 — CID 135966064

IUPAC2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C20H17FN2O4/c21-16-10-12(7-8-18(16)24)17-11-13(27-22-17)4-3-9-23-19(25)14-5-1-2-6-15(14)20(23)26/h1-2,5-8,10,13,24H,3-4,9,11H2
InChIKeyUBSHAIHAGGXDAC-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.10
Rot. Bonds5

About 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione

2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione (PubChem CID 135966064) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione
PubChem CID135966064
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C20H17FN2O4/c21-16-10-12(7-8-18(16)24)17-11-13(27-22-17)4-3-9-23-19(25)14-5-1-2-6-15(14)20(23)26/h1-2,5-8,10,13,24H,3-4,9,11H2
InChIKeyUBSHAIHAGGXDAC-UHFFFAOYSA-N
XLogP3.10
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-(3-(3-Fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)isoindoline-1,3-dione
CID 135857233
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 135540895
4-fluoro-N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)benzamide
CID 135966063
2-((3-(3-Fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)isoindoline-1,3-dione
CID 135965912
2-[2-(4-Hydroxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 577650
2-(2-Fluoro-4-hydroxybenzyl)isoindoline-1,3-dione
CID 139084315
2-[(3-Fluoro-4-hydroxyphenyl)methyl]isoindole-1,3-dione
CID 58053734
2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione
CID 166025340
2-[3-(2,5-Difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione
CID 174189029
4-(4-Fluorophenyl)-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 175366941
2-[1-(2-Fluoro-4-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 121005400
2-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]isoindole-1,3-dione
CID 15579963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione (CID 135966064) is 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC1CC(c2ccc(O)c(F)c2)=NO1.
What is the InChIKey of 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione?
The InChIKey is UBSHAIHAGGXDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-16-10-12(7-8-18(16)24)17-11-13(27-22-17)4-3-9-23-19(25)14-5-1-2-6-15(14)20(23)26/h1-2,5-8,10,13,24H,3-4,9,11H2.
What are the key properties of 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione?
2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione has a molecular weight of 368.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 135966064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).