2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

C15H15FO2 — CID 132517811

IUPAC2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(c2ccc(F)cc2)CC2=C(CCCC2=O)O1
InChIInChI=1S/C15H15FO2/c1-15(10-5-7-11(16)8-6-10)9-12-13(17)3-2-4-14(12)18-15/h5-8H,2-4,9H2,1H3
InChIKeyDISHACPDZBVGTF-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.47
Rot. Bonds1

About 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 132517811) has the molecular formula C15H15FO2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID132517811
Molecular FormulaC15H15FO2
Molecular Weight246.28 g/mol
Exact Mass246.11
IUPAC Name2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(c2ccc(F)cc2)CC2=C(CCCC2=O)O1
InChIInChI=1S/C15H15FO2/c1-15(10-5-7-11(16)8-6-10)9-12-13(17)3-2-4-14(12)18-15/h5-8H,2-4,9H2,1H3
InChIKeyDISHACPDZBVGTF-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Beta-Lapachone
CID 3885
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
2,3-Dihydronaphtho[1,2-b]furan-4,5-dione
CID 599130
Nor-Beta-Lapachone
CID 5249188
2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 15743025
3,3-Dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione
CID 11564963
2,3-Dimethyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 9991360
2-Methyl-2,3-dihydrobenzo[g]benzofuran-4,5-dione
CID 11694202
[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70684928
8-Fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122194751
2-phenyl-5,6,7,8-tetrahydro-4H-chromen-4-one
CID 333704
2,2-Dimethyl-2H-naphtho[1,2-b]pyran-5,6-dione
CID 24991545

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 132517811) is 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is CC1(c2ccc(F)cc2)CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is DISHACPDZBVGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2/c1-15(10-5-7-11(16)8-6-10)9-12-13(17)3-2-4-14(12)18-15/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 246.28 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 132517811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).