1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone

C17H16O4 — CID 62030981

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
SMILESCC(OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H16O4/c1-12(13-5-3-2-4-6-13)19-10-15(18)14-7-8-16-17(9-14)21-11-20-16/h2-9,12H,10-11H2,1H3
InChIKeyORHVQDPNWGMPJX-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.38
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone

1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone (PubChem CID 62030981) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
PubChem CID62030981
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
SMILESCC(OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H16O4/c1-12(13-5-3-2-4-6-13)19-10-15(18)14-7-8-16-17(9-14)21-11-20-16/h2-9,12H,10-11H2,1H3
InChIKeyORHVQDPNWGMPJX-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848732
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone (CID 62030981) is 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone is CC(OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone?
The InChIKey is ORHVQDPNWGMPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12(13-5-3-2-4-6-13)19-10-15(18)14-7-8-16-17(9-14)21-11-20-16/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone has a molecular weight of 284.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone is sourced from PubChem (CID 62030981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).