(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one

C16H17FO3 — CID 102434213

IUPAC(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one
SMILESCC(=O)C[C@H](c1cccc(F)c1)[C@@]1(C)OC(C)=CC1=O
InChIInChI=1S/C16H17FO3/c1-10(18)7-14(12-5-4-6-13(17)9-12)16(3)15(19)8-11(2)20-16/h4-6,8-9,14H,7H2,1-3H3/t14-,16-/m1/s1
InChIKeyBCKGZWAFMCZZIO-GDBMZVCRSA-N
MW276.31 g/mol
LogP3.15
Rot. Bonds4

About (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one

(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one (PubChem CID 102434213) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one
PubChem CID102434213
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one
SMILESCC(=O)C[C@H](c1cccc(F)c1)[C@@]1(C)OC(C)=CC1=O
InChIInChI=1S/C16H17FO3/c1-10(18)7-14(12-5-4-6-13(17)9-12)16(3)15(19)8-11(2)20-16/h4-6,8-9,14H,7H2,1-3H3/t14-,16-/m1/s1
InChIKeyBCKGZWAFMCZZIO-GDBMZVCRSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethoxydalbergione
CID 115019
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
CID 189985
9-(4-Fluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 632712
Fusarilin C
CID 168294970
Fusarilin D
CID 168295026
9-(3-fluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1336783
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2288515
3-(4-fluorophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 44248002
2,2,5,5-Tetramethyl-9-(3'-fluorophenyl)-3,4,5,6,7,9-hexahydro-1h-xanthen-1,8(2h)-dione
CID 129729592
2,2,5,5-Tetramethyl-9-(4'-fluorophenyl)-3,4,5,6,7,9-hexahydro-1h-xanthen-1,8(2h)-dione
CID 129729596
9-(4-Fluorophenyl)-4,5-dioxo-1,2,3,4,5,6,7,8-octahydro-9h-xanthene
CID 129781885
(5S,6S)-5-(4-fluorophenyl)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 168350800

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one?
The IUPAC name of (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one (CID 102434213) is (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one.
What is the SMILES notation for (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one?
The canonical SMILES for (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one is CC(=O)C[C@H](c1cccc(F)c1)[C@@]1(C)OC(C)=CC1=O.
What is the InChIKey of (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one?
The InChIKey is BCKGZWAFMCZZIO-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H17FO3/c1-10(18)7-14(12-5-4-6-13(17)9-12)16(3)15(19)8-11(2)20-16/h4-6,8-9,14H,7H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one?
(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one has a molecular weight of 276.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one is sourced from PubChem (CID 102434213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).