1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione

C16H13FO4 — CID 139885712

IUPAC1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(O)cc(Oc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4/c1-10(18)7-14(19)16-13(17)8-12(9-15(16)20)21-11-5-3-2-4-6-11/h2-6,8-9,20H,7H2,1H3
InChIKeyGZDVRGVCSNDBKU-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.49
Rot. Bonds5

About 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione

1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione (PubChem CID 139885712) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione
PubChem CID139885712
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(O)cc(Oc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4/c1-10(18)7-14(19)16-13(17)8-12(9-15(16)20)21-11-5-3-2-4-6-11/h2-6,8-9,20H,7H2,1H3
InChIKeyGZDVRGVCSNDBKU-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The IUPAC name of 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione (CID 139885712) is 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione is CC(=O)CC(=O)c1c(O)cc(Oc2ccccc2)cc1F.
What is the InChIKey of 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The InChIKey is GZDVRGVCSNDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-10(18)7-14(19)16-13(17)8-12(9-15(16)20)21-11-5-3-2-4-6-11/h2-6,8-9,20H,7H2,1H3.
What are the key properties of 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione has a molecular weight of 288.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 139885712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).