3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one

C17H16O3 — CID 171545994

IUPAC3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one
SMILESCC(C)C(=O)CC1OC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C17H16O3/c1-10(2)14(18)9-15-13-8-7-11-5-3-4-6-12(11)16(13)17(19)20-15/h3-8,10,15H,9H2,1-2H3
InChIKeyIAPKJGSTXAJCMB-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds3

About 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one

3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one (PubChem CID 171545994) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one
PubChem CID171545994
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one
SMILESCC(C)C(=O)CC1OC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C17H16O3/c1-10(2)14(18)9-15-13-8-7-11-5-3-4-6-12(11)16(13)17(19)20-15/h3-8,10,15H,9H2,1-2H3
InChIKeyIAPKJGSTXAJCMB-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
3-[1-(dimethylamino)-2-methylpropan-2-yl]-3H-benzo[g][2]benzofuran-1-one
CID 134111717
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
3-methyl-1-naphthalen-1-yloxybutan-2-one
CID 79395677
3-methyl-1-(1-phenylnaphthalen-2-yl)pentan-2-one
CID 123805780
(3R)-3-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 163151559
2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid
CID 174684586
4-amino-3-methyl-1-naphthalen-1-ylbutan-2-one
CID 116564413
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
N,N',2-trimethyl-N'-[(2S)-2-naphthalen-1-ylpropanoyl]propanehydrazide
CID 27877300
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
13-propan-2-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516604

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one (CID 171545994) is 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one is CC(C)C(=O)CC1OC(=O)c2c1ccc1ccccc21.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is IAPKJGSTXAJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10(2)14(18)9-15-13-8-7-11-5-3-4-6-12(11)16(13)17(19)20-15/h3-8,10,15H,9H2,1-2H3.
What are the key properties of 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one?
3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 171545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).