(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one

C18H14FNO2 — CID 166445873

IUPAC(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C18H14FNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1
InChIKeyQAWWCXRWXUQZOZ-IYPOZPNPSA-N
MW295.31 g/mol
LogP3.23
Rot. Bonds1

About (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one

(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one (PubChem CID 166445873) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
PubChem CID166445873
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C18H14FNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1
InChIKeyQAWWCXRWXUQZOZ-IYPOZPNPSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114
Thiazoloisoindol-5-one deriv. 42
CID 455115
10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
Isoindolinone scaffold, 20
CID 16090437
3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one
CID 53300688
3-Phenyl-3-propoxy-2-propylisoindol-1-one
CID 44391777
2-Benzyl-3-phenyl-3-propoxyisoindol-1-one
CID 44391856
(+/-)-3-(4-Fluorophenyl)-3-(3-hydroxycyclopentyloxy)-2-propyl-2,3-dihydroisoindol-1-one
CID 53318463
3-Hydroxy-3-phenylisoindolin-1-one
CID 243266
(2R,9bR)-2-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]oxazol-5-one
CID 5327602

Frequently Asked Questions

What is the IUPAC name of (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one (CID 166445873) is (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one is O=C1N[C@]2(OCC/C2=C\c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The InChIKey is QAWWCXRWXUQZOZ-IYPOZPNPSA-N. The full InChI is InChI=1S/C18H14FNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1.
What are the key properties of (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
(3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one has a molecular weight of 295.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'E)-3'-[(4-fluorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 166445873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).