2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione

C22H16Cl3NO4 — CID 122214417

IUPAC2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1OC(C(Cl)(Cl)Cl)=C[C@H](c2ccccc2)[C@@H]1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16Cl3NO4/c23-22(24,25)18-12-17(13-6-2-1-3-7-13)16(21(29)30-18)10-11-26-19(27)14-8-4-5-9-15(14)20(26)28/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1
InChIKeyHBHUHRJAIFMTIZ-DLBZAZTESA-N
MW464.73 g/mol
LogP4.88
Rot. Bonds4

About 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione

2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 122214417) has the molecular formula C22H16Cl3NO4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione
PubChem CID122214417
Molecular FormulaC22H16Cl3NO4
Molecular Weight464.73 g/mol
Exact Mass463.01
IUPAC Name2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1OC(C(Cl)(Cl)Cl)=C[C@H](c2ccccc2)[C@@H]1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16Cl3NO4/c23-22(24,25)18-12-17(13-6-2-1-3-7-13)16(21(29)30-18)10-11-26-19(27)14-8-4-5-9-15(14)20(26)28/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1
InChIKeyHBHUHRJAIFMTIZ-DLBZAZTESA-N
XLogP4.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.73
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione (CID 122214417) is 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione is O=C1OC(C(Cl)(Cl)Cl)=C[C@H](c2ccccc2)[C@@H]1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is HBHUHRJAIFMTIZ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H16Cl3NO4/c23-22(24,25)18-12-17(13-6-2-1-3-7-13)16(21(29)30-18)10-11-26-19(27)14-8-4-5-9-15(14)20(26)28/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1.
What are the key properties of 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 464.73 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4S)-2-oxo-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).