1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one

C12H14O4 — CID 83890478

IUPAC1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
SMILESCOc1ccc(CC(C)=O)c2c1COCO2
InChIInChI=1S/C12H14O4/c1-8(13)5-9-3-4-11(14-2)10-6-15-7-16-12(9)10/h3-4H,5-7H2,1-2H3
InChIKeyWZBDJIUEDVFJEP-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.69
Rot. Bonds3

About 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one

1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one (PubChem CID 83890478) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
PubChem CID83890478
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
SMILESCOc1ccc(CC(C)=O)c2c1COCO2
InChIInChI=1S/C12H14O4/c1-8(13)5-9-3-4-11(14-2)10-6-15-7-16-12(9)10/h3-4H,5-7H2,1-2H3
InChIKeyWZBDJIUEDVFJEP-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83890476
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
1-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)ethanone
CID 86124271
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one?
The IUPAC name of 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one (CID 83890478) is 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one.
What is the SMILES notation for 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one?
The canonical SMILES for 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one is COc1ccc(CC(C)=O)c2c1COCO2.
What is the InChIKey of 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one?
The InChIKey is WZBDJIUEDVFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)5-9-3-4-11(14-2)10-6-15-7-16-12(9)10/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one?
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one is sourced from PubChem (CID 83890478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).