1,3-bis(1,3-benzodioxol-5-yl)propan-1-one

C17H14O5 — CID 121289567

IUPAC1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c18-13(12-3-6-15-17(8-12)22-10-20-15)4-1-11-2-5-14-16(7-11)21-9-19-14/h2-3,5-8H,1,4,9-10H2
InChIKeyHOGIGFDLAPWTJL-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.96
Rot. Bonds4

About 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one

1,3-bis(1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 121289567) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
PubChem CID121289567
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c18-13(12-3-6-15-17(8-12)22-10-20-15)4-1-11-2-5-14-16(7-11)21-9-19-14/h2-3,5-8H,1,4,9-10H2
InChIKeyHOGIGFDLAPWTJL-UHFFFAOYSA-N
XLogP2.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
CID 53415848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 171976461
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344538
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one (CID 121289567) is 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is HOGIGFDLAPWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-13(12-3-6-15-17(8-12)22-10-20-15)4-1-11-2-5-14-16(7-11)21-9-19-14/h2-3,5-8H,1,4,9-10H2.
What are the key properties of 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one?
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 298.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 121289567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).