4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol

C14H12O4 — CID 13035019

IUPAC4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol
SMILESOc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C14H12O4/c15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13/h1-4,6-7,15-16H,5,8H2
InChIKeyKUMBCKZCFIONIT-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.42
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol

4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol (PubChem CID 13035019) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol
PubChem CID13035019
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol
SMILESOc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C14H12O4/c15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13/h1-4,6-7,15-16H,5,8H2
InChIKeyKUMBCKZCFIONIT-UHFFFAOYSA-N
XLogP2.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol (CID 13035019) is 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol is Oc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol?
The InChIKey is KUMBCKZCFIONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13/h1-4,6-7,15-16H,5,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol?
4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol has a molecular weight of 244.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol is sourced from PubChem (CID 13035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).