7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione

C16H16F3NO5 — CID 164677936

IUPAC7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione
SMILESCC(=O)CCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H16F3NO5/c1-10(21)6-7-11(22)8-9-25-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3
InChIKeyMSTZCZDDRUQTCX-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.59
Rot. Bonds7

About 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione

7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione (PubChem CID 164677936) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione
PubChem CID164677936
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione
SMILESCC(=O)CCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H16F3NO5/c1-10(21)6-7-11(22)8-9-25-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3
InChIKeyMSTZCZDDRUQTCX-UHFFFAOYSA-N
XLogP2.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione?
The IUPAC name of 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione (CID 164677936) is 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione.
What is the SMILES notation for 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione?
The canonical SMILES for 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione is CC(=O)CCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione?
The InChIKey is MSTZCZDDRUQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-10(21)6-7-11(22)8-9-25-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3.
What are the key properties of 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione?
7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione has a molecular weight of 359.30 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione is sourced from PubChem (CID 164677936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).