1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione

C16H13FO4 — CID 873956

IUPAC1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C16H13FO4/c1-21-12-5-6-14(18)13(8-12)16(20)9-15(19)10-3-2-4-11(17)7-10/h2-8,18H,9H2,1H3
InChIKeyJFCKYJQOYSMAFH-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.00
Rot. Bonds5

About 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione

1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione (PubChem CID 873956) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
PubChem CID873956
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C16H13FO4/c1-21-12-5-6-14(18)13(8-12)16(20)9-15(19)10-3-2-4-11(17)7-10/h2-8,18H,9H2,1H3
InChIKeyJFCKYJQOYSMAFH-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-(3-fluorophenyl)propane-1,3-dione
CID 776185
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
N-[2-(3-fluorophenyl)ethyl]-2-hydroxy-5-methoxybenzamide
CID 60666342
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1-(2-hydroxy-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 121242102
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
N-[(2-fluorophenyl)methyl]-2-hydroxy-5-methoxybenzamide
CID 60630315
2-(3-fluorophenyl)-1-(3-methoxyphenyl)ethanone
CID 60797583
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
CID 7279412
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione (CID 873956) is 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione is COc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The InChIKey is JFCKYJQOYSMAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-21-12-5-6-14(18)13(8-12)16(20)9-15(19)10-3-2-4-11(17)7-10/h2-8,18H,9H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione has a molecular weight of 288.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 873956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).