1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one

C18H18O3 — CID 150018494

IUPAC1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C18H18O3/c1-13(9-14-5-3-2-4-6-14)10-16(19)15-7-8-17-18(11-15)21-12-20-17/h2-8,11,13H,9-10,12H2,1H3
InChIKeyDETQLJQBSOVZAV-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.87
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one

1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one (PubChem CID 150018494) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
PubChem CID150018494
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C18H18O3/c1-13(9-14-5-3-2-4-6-14)10-16(19)15-7-8-17-18(11-15)21-12-20-17/h2-8,11,13H,9-10,12H2,1H3
InChIKeyDETQLJQBSOVZAV-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 168990257
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 177118521
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one (CID 150018494) is 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one is CC(CC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one?
The InChIKey is DETQLJQBSOVZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(9-14-5-3-2-4-6-14)10-16(19)15-7-8-17-18(11-15)21-12-20-17/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one?
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one is sourced from PubChem (CID 150018494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).