2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione

C25H18INO4 — CID 162405696

IUPAC2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@]1(c2ccccc2)C(=O)O[C@@H](CI)[C@H]1c1ccccc1
InChIInChI=1S/C25H18INO4/c26-15-20-21(16-9-3-1-4-10-16)25(24(30)31-20,17-11-5-2-6-12-17)27-22(28)18-13-7-8-14-19(18)23(27)29/h1-14,20-21H,15H2/t20-,21+,25+/m0/s1
InChIKeyMDSOTPXFDPEYID-BPYKYCOYSA-N
MW523.33 g/mol
LogP4.32
Rot. Bonds4

About 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione

2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione (PubChem CID 162405696) has the molecular formula C25H18INO4 and a molecular weight of 523.33 g/mol. Its IUPAC name is 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione
PubChem CID162405696
Molecular FormulaC25H18INO4
Molecular Weight523.33 g/mol
Exact Mass523.03
IUPAC Name2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@]1(c2ccccc2)C(=O)O[C@@H](CI)[C@H]1c1ccccc1
InChIInChI=1S/C25H18INO4/c26-15-20-21(16-9-3-1-4-10-16)25(24(30)31-20,17-11-5-2-6-12-17)27-22(28)18-13-7-8-14-19(18)23(27)29/h1-14,20-21H,15H2/t20-,21+,25+/m0/s1
InChIKeyMDSOTPXFDPEYID-BPYKYCOYSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione with MolForge

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Related Compounds

3-methyl-4,4,5-triphenyl-1,3-oxazolidin-2-one
CID 67774392
2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 13424464
2-[(1R,4R)-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]isoindole-1,3-dione
CID 162399704
2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione
CID 11131257
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
(2R,4S,6R)-2-(iodomethyl)-4,6-diphenyloxan-4-ol
CID 46223813
(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-2,3-diphenylaziridine-2-carbonitrile
CID 132563056
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451639
4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
CID 596985
2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid
CID 82667689
2-[(2-oxo-3-phenyl-1-benzofuran-3-yl)methyl]isoindole-1,3-dione
CID 517851
2-[2-[(4R)-1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl]ethyl]isoindole-1,3-dione
CID 10785812

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione (CID 162405696) is 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@]1(c2ccccc2)C(=O)O[C@@H](CI)[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione?
The InChIKey is MDSOTPXFDPEYID-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H18INO4/c26-15-20-21(16-9-3-1-4-10-16)25(24(30)31-20,17-11-5-2-6-12-17)27-22(28)18-13-7-8-14-19(18)23(27)29/h1-14,20-21H,15H2/t20-,21+,25+/m0/s1.
What are the key properties of 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione?
2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione has a molecular weight of 523.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 162405696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).