5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole

C16H16O3 — CID 86012751

IUPAC5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCOc1cccc(CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-4,7-10H,5-6,11H2,1H3
InChIKeyAOIBRUADESHKOG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.21
Rot. Bonds4

About 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole

5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole (PubChem CID 86012751) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole
PubChem CID86012751
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCOc1cccc(CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-4,7-10H,5-6,11H2,1H3
InChIKeyAOIBRUADESHKOG-UHFFFAOYSA-N
XLogP3.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5794
Safrole
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Methyleugenol
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Stiripentol
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Isosafrole
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Myristicin
CID 4276
Sulfoxide
CID 8442
Piperonyl acetate
CID 9473
Piperonylidene acetone
CID 6040503
Terameprocol
CID 476861
Kava Kava
CID 5899068
3-(3,4-Methylenedioxyphenyl)-2-methylpropanal
CID 64805

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole (CID 86012751) is 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole is COc1cccc(CCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole?
The InChIKey is AOIBRUADESHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-4,7-10H,5-6,11H2,1H3.
What are the key properties of 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole?
5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole has a molecular weight of 256.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)ethyl]-1,3-benzodioxole is sourced from PubChem (CID 86012751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).