(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one

C20H19NO2 — CID 166445878

IUPAC(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESCCC1C/C(=C\c2ccccc2)[C@@]2(NC(=O)c3ccccc32)O1
InChIInChI=1S/C20H19NO2/c1-2-16-13-15(12-14-8-4-3-5-9-14)20(23-16)18-11-7-6-10-17(18)19(22)21-20/h3-12,16H,2,13H2,1H3,(H,21,22)/b15-12+/t16?,20-/m1/s1
InChIKeyOGDDNAATPUHXBE-SSCHOHFYSA-N
MW305.38 g/mol
LogP3.87
Rot. Bonds2

About (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one

(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one (PubChem CID 166445878) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one
PubChem CID166445878
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESCCC1C/C(=C\c2ccccc2)[C@@]2(NC(=O)c3ccccc32)O1
InChIInChI=1S/C20H19NO2/c1-2-16-13-15(12-14-8-4-3-5-9-14)20(23-16)18-11-7-6-10-17(18)19(22)21-20/h3-12,16H,2,13H2,1H3,(H,21,22)/b15-12+/t16?,20-/m1/s1
InChIKeyOGDDNAATPUHXBE-SSCHOHFYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
MS-2764
CID 3796131
(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, 53
CID 16090405
Isoindolinone scaffold, 65
CID 16090412
Isoindolinone scaffold, 57
CID 16090453
1-(4-Chlorophenyl)-1-methoxy-3-oxoisoindoline
CID 5222390
Isoindolinone scaffold, 44
CID 16090401
Isoindolinone scaffold, 20
CID 16090437
Isoindolinone scaffold, 26
CID 16090440

Frequently Asked Questions

What is the IUPAC name of (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one (CID 166445878) is (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one is CCC1C/C(=C\c2ccccc2)[C@@]2(NC(=O)c3ccccc32)O1.
What is the InChIKey of (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one?
The InChIKey is OGDDNAATPUHXBE-SSCHOHFYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-16-13-15(12-14-8-4-3-5-9-14)20(23-16)18-11-7-6-10-17(18)19(22)21-20/h3-12,16H,2,13H2,1H3,(H,21,22)/b15-12+/t16?,20-/m1/s1.
What are the key properties of (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one?
(3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one has a molecular weight of 305.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'E)-3'-benzylidene-5'-ethylspiro[2H-isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 166445878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).