2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one

C16H13FO4 — CID 43413295

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-10(16(18)11-2-4-12(17)5-3-11)21-13-6-7-14-15(8-13)20-9-19-14/h2-8,10H,9H2,1H3
InChIKeyMOWHTKYSIBCAGT-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.20
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one (PubChem CID 43413295) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
PubChem CID43413295
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-10(16(18)11-2-4-12(17)5-3-11)21-13-6-7-14-15(8-13)20-9-19-14/h2-8,10H,9H2,1H3
InChIKeyMOWHTKYSIBCAGT-UHFFFAOYSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43799201
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one (CID 43413295) is 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one is CC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is MOWHTKYSIBCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-10(16(18)11-2-4-12(17)5-3-11)21-13-6-7-14-15(8-13)20-9-19-14/h2-8,10H,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 288.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 43413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).