3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one

C21H23FO2 — CID 25033831

IUPAC3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(CC3=C(c4ccc(F)cc4)OCC3(C)C2)C1
InChIInChI=1S/C21H23FO2/c1-20(2)9-14-8-17-19(13-4-6-15(22)7-5-13)24-12-21(17,3)10-16(14)18(23)11-20/h4-7H,8-12H2,1-3H3
InChIKeyOONNRHAWTWFWSK-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.05
Rot. Bonds1

About 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one

3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one (PubChem CID 25033831) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
PubChem CID25033831
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(CC3=C(c4ccc(F)cc4)OCC3(C)C2)C1
InChIInChI=1S/C21H23FO2/c1-20(2)9-14-8-17-19(13-4-6-15(22)7-5-13)24-12-21(17,3)10-16(14)18(23)11-20/h4-7H,8-12H2,1-3H3
InChIKeyOONNRHAWTWFWSK-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one with MolForge

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Related Compounds

(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
(5R)-5-(4-fluorophenyl)-3-[2-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144028
(2S)-5-methoxy-8,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromene-4,7-dione
CID 155569108
2-phenyl-5,6,7,8-tetrahydro-4H-chromen-4-one
CID 333704
1-(2-Methyl-5-phenyl-4,5-dihydrofuran-3-yl)ethan-1-one
CID 13168909
5-(4-Fluorophenyl)-2-methyl-3-phenylmethoxypyran-4-one
CID 10859857
2-(4-Fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 132517811
(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one
CID 134951541
(1R,4R)-7,9-ditert-butyl-4-ethenyl-1-(4-fluorophenyl)-2-oxaspiro[4.5]deca-6,9-dien-8-one
CID 134957366
6,6-Dimethyl-4-oxo-2-(4-fluorophenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970339
2-(4-Fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970348
(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 15352878

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one?
The IUPAC name of 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one (CID 25033831) is 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one?
The canonical SMILES for 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one is CC1(C)CC(=O)C2=C(CC3=C(c4ccc(F)cc4)OCC3(C)C2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one?
The InChIKey is OONNRHAWTWFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-20(2)9-14-8-17-19(13-4-6-15(22)7-5-13)24-12-21(17,3)10-16(14)18(23)11-20/h4-7H,8-12H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one?
3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one has a molecular weight of 326.41 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one is sourced from PubChem (CID 25033831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).