2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone

C16H14O5 — CID 902178

IUPAC2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C16H14O5/c1-19-11-3-4-12(14(18)8-11)13(17)6-10-2-5-15-16(7-10)21-9-20-15/h2-5,7-8,18H,6,9H2,1H3
InChIKeyVBRSTUPULLHMED-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.55
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone (PubChem CID 902178) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone
PubChem CID902178
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C16H14O5/c1-19-11-3-4-12(14(18)8-11)13(17)6-10-2-5-15-16(7-10)21-9-20-15/h2-5,7-8,18H,6,9H2,1H3
InChIKeyVBRSTUPULLHMED-UHFFFAOYSA-N
XLogP2.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone (CID 902178) is 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone?
The InChIKey is VBRSTUPULLHMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-11-3-4-12(14(18)8-11)13(17)6-10-2-5-15-16(7-10)21-9-20-15/h2-5,7-8,18H,6,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone has a molecular weight of 286.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone is sourced from PubChem (CID 902178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).