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

C17H14FNO5 — CID 90363846

IUPAC1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2
InChIInChI=1S/C17H14FNO5/c18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h1-3,6-8,16,22H,4-5,9H2
InChIKeyIAWUZQSWPQSLOS-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.16
Rot. Bonds5

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

1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90363846) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90363846
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2
InChIInChI=1S/C17H14FNO5/c18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h1-3,6-8,16,22H,4-5,9H2
InChIKeyIAWUZQSWPQSLOS-UHFFFAOYSA-N
XLogP2.16
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

ST51003480
CID 5336233
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
1-[2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl]-2-methyl-pyridinium
CID 6101193
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90354402
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90355198
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-methylpyridinium bromide
CID 12005530
Wnt pathway activator 2
CID 56833973
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-(pyridin-3-yl)butane-1,4-dione
CID 78320073
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78320076
1-(3-Chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90355131
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-methylpyridinium
CID 1604892

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90363846) is 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2.
What is the InChIKey of 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is IAWUZQSWPQSLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h1-3,6-8,16,22H,4-5,9H2.
What are the key properties of 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 331.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).