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

C18H14F3NO5 — CID 90363841

IUPAC1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h1-3,6-8,16,25H,4-5,9H2
InChIKeyTWGUIKZGYLKXHE-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.04
Rot. Bonds5

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

1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90363841) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90363841
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h1-3,6-8,16,25H,4-5,9H2
InChIKeyTWGUIKZGYLKXHE-UHFFFAOYSA-N
XLogP3.04
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.04
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)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90363841) is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is O=C(CCC(=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)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is TWGUIKZGYLKXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h1-3,6-8,16,25H,4-5,9H2.
What are the key properties of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 381.31 g/mol, XLogP of 3.04, 5 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)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90363841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).