4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol

C15H14O4 — CID 44611708

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol
SMILESOc1ccc(CCc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C15H14O4/c16-12-5-4-11(13(17)8-12)3-1-10-2-6-14-15(7-10)19-9-18-14/h2,4-8,16-17H,1,3,9H2
InChIKeyWYCYXIGYEQHUEJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.61
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol

4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol (PubChem CID 44611708) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol
PubChem CID44611708
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol
SMILESOc1ccc(CCc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C15H14O4/c16-12-5-4-11(13(17)8-12)3-1-10-2-6-14-15(7-10)19-9-18-14/h2,4-8,16-17H,1,3,9H2
InChIKeyWYCYXIGYEQHUEJ-UHFFFAOYSA-N
XLogP2.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol (CID 44611708) is 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol is Oc1ccc(CCc2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol?
The InChIKey is WYCYXIGYEQHUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c16-12-5-4-11(13(17)8-12)3-1-10-2-6-14-15(7-10)19-9-18-14/h2,4-8,16-17H,1,3,9H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol?
4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol has a molecular weight of 258.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 44611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).