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

C18H13FN2O4 — CID 135965912

IUPAC2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C18H13FN2O4/c19-14-7-10(5-6-16(14)22)15-8-11(25-20-15)9-21-17(23)12-3-1-2-4-13(12)18(21)24/h1-7,11,22H,8-9H2
InChIKeyBZYJSBNLEZUCFB-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.32
Rot. Bonds3

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

2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 135965912) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID135965912
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C18H13FN2O4/c19-14-7-10(5-6-16(14)22)15-8-11(25-20-15)9-21-17(23)12-3-1-2-4-13(12)18(21)24/h1-7,11,22H,8-9H2
InChIKeyBZYJSBNLEZUCFB-UHFFFAOYSA-N
XLogP2.32
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione (CID 135965912) is 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CC(c2ccc(O)c(F)c2)=NO1.
What is the InChIKey of 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is BZYJSBNLEZUCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-14-7-10(5-6-16(14)22)15-8-11(25-20-15)9-21-17(23)12-3-1-2-4-13(12)18(21)24/h1-7,11,22H,8-9H2.
What are the key properties of 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione?
2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 340.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 135965912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).