1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one

C17H15BrO3 — CID 43340527

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H15BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyRGAICOWMAGNGIG-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.04
Rot. Bonds4

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one (PubChem CID 43340527) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
PubChem CID43340527
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H15BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyRGAICOWMAGNGIG-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
CID 62506000
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
1-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65447195
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
CID 5150631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
1-(2,5-dibromophenyl)-4-phenylbutan-1-one
CID 114969935
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116602879
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one (CID 43340527) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one?
The InChIKey is RGAICOWMAGNGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-14-11-17-16(20-8-9-21-17)10-13(14)15(19)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one has a molecular weight of 347.21 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 43340527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).