1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione

C19H16F3NO5 — CID 144689373

IUPAC1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione
SMILESO=C(CCCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)12-3-2-8-23-18(12)14(25)5-1-4-13(24)11-6-7-15-16(9-11)28-17(26)10-27-15/h2-3,6-9,17,26H,1,4-5,10H2
InChIKeyKPJQDWCMSSKJNN-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.43
Rot. Bonds6

About 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione

1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione (PubChem CID 144689373) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione
PubChem CID144689373
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione
SMILESO=C(CCCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)12-3-2-8-23-18(12)14(25)5-1-4-13(24)11-6-7-15-16(9-11)28-17(26)10-27-15/h2-3,6-9,17,26H,1,4-5,10H2
InChIKeyKPJQDWCMSSKJNN-UHFFFAOYSA-N
XLogP3.43
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione?
The IUPAC name of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione (CID 144689373) is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione.
What is the SMILES notation for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione?
The canonical SMILES for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione is O=C(CCCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2.
What is the InChIKey of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione?
The InChIKey is KPJQDWCMSSKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c20-19(21,22)12-3-2-8-23-18(12)14(25)5-1-4-13(24)11-6-7-15-16(9-11)28-17(26)10-27-15/h2-3,6-9,17,26H,1,4-5,10H2.
What are the key properties of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione?
1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione has a molecular weight of 395.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(trifluoromethyl)-2-pyridinyl]pentane-1,5-dione is sourced from PubChem (CID 144689373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).