2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

C16H19FO3 — CID 54677050

IUPAC2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2cccc(F)c2)CC(O)=CC(=O)O1
InChIInChI=1S/C16H19FO3/c1-11(2)16(10-14(18)9-15(19)20-16)7-6-12-4-3-5-13(17)8-12/h3-5,8-9,11,18H,6-7,10H2,1-2H3
InChIKeyDNFKIHXSIWVSPY-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677050) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
PubChem CID54677050
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2cccc(F)c2)CC(O)=CC(=O)O1
InChIInChI=1S/C16H19FO3/c1-11(2)16(10-14(18)9-15(19)20-16)7-6-12-4-3-5-13(17)8-12/h3-5,8-9,11,18H,6-7,10H2,1-2H3
InChIKeyDNFKIHXSIWVSPY-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
CID 173319078
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
5-[2-(3-fluorophenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 141409275
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
6-[2-(3-fluorophenyl)ethyl]pyran-2,4-dione
CID 23450732
3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962432
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
4-hydroxy-2,2-dipentyl-3H-pyran-6-one
CID 54713071
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
3-[2-(3-fluorophenyl)ethylamino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (CID 54677050) is 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is CC(C)C1(CCc2cccc(F)c2)CC(O)=CC(=O)O1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is DNFKIHXSIWVSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-11(2)16(10-14(18)9-15(19)20-16)7-6-12-4-3-5-13(17)8-12/h3-5,8-9,11,18H,6-7,10H2,1-2H3.
What are the key properties of 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 278.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).