1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone

C21H18O3 — CID 118713596

IUPAC1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone
SMILESCC(=O)c1c2c(c3ccccc3c1O)OC(C)(c1ccccc1)C2
InChIInChI=1S/C21H18O3/c1-13(22)18-17-12-21(2,14-8-4-3-5-9-14)24-20(17)16-11-7-6-10-15(16)19(18)23/h3-11,23H,12H2,1-2H3
InChIKeyJWHICYYJHFBBHS-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.60
Rot. Bonds2

About 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone

1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone (PubChem CID 118713596) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone
PubChem CID118713596
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone
SMILESCC(=O)c1c2c(c3ccccc3c1O)OC(C)(c1ccccc1)C2
InChIInChI=1S/C21H18O3/c1-13(22)18-17-12-21(2,14-8-4-3-5-9-14)24-20(17)16-11-7-6-10-15(16)19(18)23/h3-11,23H,12H2,1-2H3
InChIKeyJWHICYYJHFBBHS-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone?
The IUPAC name of 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone (CID 118713596) is 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone?
The canonical SMILES for 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone is CC(=O)c1c2c(c3ccccc3c1O)OC(C)(c1ccccc1)C2.
What is the InChIKey of 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone?
The InChIKey is JWHICYYJHFBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-13(22)18-17-12-21(2,14-8-4-3-5-9-14)24-20(17)16-11-7-6-10-15(16)19(18)23/h3-11,23H,12H2,1-2H3.
What are the key properties of 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone?
1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone has a molecular weight of 318.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4-yl)ethanone is sourced from PubChem (CID 118713596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).