2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione

C17H13F3N2O4 — CID 18430148

IUPAC2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-6-7-14(21-10-11)25-8-3-9-26-22-15(23)12-4-1-2-5-13(12)16(22)24/h1-2,4-7,10H,3,8-9H2
InChIKeySSTBCMRDLCXDAR-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.10
Rot. Bonds6

About 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione

2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione (PubChem CID 18430148) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione
PubChem CID18430148
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-6-7-14(21-10-11)25-8-3-9-26-22-15(23)12-4-1-2-5-13(12)16(22)24/h1-2,4-7,10H,3,8-9H2
InChIKeySSTBCMRDLCXDAR-UHFFFAOYSA-N
XLogP3.10
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione (CID 18430148) is 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCCCOc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione?
The InChIKey is SSTBCMRDLCXDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-17(19,20)11-6-7-14(21-10-11)25-8-3-9-26-22-15(23)12-4-1-2-5-13(12)16(22)24/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione?
2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione has a molecular weight of 366.30 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 18430148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).