2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione

C19H14F3NO3 — CID 134845568

IUPAC2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1COC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)12-7-5-11(6-8-12)15-9-26-10-16(15)23-17(24)13-3-1-2-4-14(13)18(23)25/h1-8,15-16H,9-10H2/t15-,16+/m0/s1
InChIKeyWEDNNWHOUOFMJG-JKSUJKDBSA-N
MW361.32 g/mol
LogP3.48
Rot. Bonds2

About 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione

2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione (PubChem CID 134845568) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
PubChem CID134845568
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1COC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)12-7-5-11(6-8-12)15-9-26-10-16(15)23-17(24)13-3-1-2-4-14(13)18(23)25/h1-8,15-16H,9-10H2/t15-,16+/m0/s1
InChIKeyWEDNNWHOUOFMJG-JKSUJKDBSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxy-1-phenylethyl)-1-isoindolinone
CID 3814650
3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
CID 162643646
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate
CID 2391178
3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766032
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
N-(2-Hydroxy-1-benzylethyl)phthalimide
CID 331870
Ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 10381776
2-[2-[2-(Trifluoromethyl)phenyl]ethoxymethyl]isoindole-1,3-dione
CID 101581561
2-[(3S,4S)-4-[3-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
CID 134844839
2-[(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropyl]isoindole-1,3-dione
CID 134850329
ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate
CID 134945267

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione (CID 134845568) is 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1COC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione?
The InChIKey is WEDNNWHOUOFMJG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H14F3NO3/c20-19(21,22)12-7-5-11(6-8-12)15-9-26-10-16(15)23-17(24)13-3-1-2-4-14(13)18(23)25/h1-8,15-16H,9-10H2/t15-,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione?
2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione has a molecular weight of 361.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[4-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 134845568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).