4-(3,4-dihydroxyphenoxy)benzene-1,3-diol

C12H10O5 — CID 19427119

IUPAC4-(3,4-dihydroxyphenoxy)benzene-1,3-diol
SMILESOc1ccc(Oc2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C12H10O5/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6,13-16H
InChIKeyRDRVKOASYNGFKW-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.30
Rot. Bonds2

About 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol

4-(3,4-dihydroxyphenoxy)benzene-1,3-diol (PubChem CID 19427119) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenoxy)benzene-1,3-diol
PubChem CID19427119
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4-(3,4-dihydroxyphenoxy)benzene-1,3-diol
SMILESOc1ccc(Oc2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C12H10O5/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6,13-16H
InChIKeyRDRVKOASYNGFKW-UHFFFAOYSA-N
XLogP2.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol?
The IUPAC name of 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol (CID 19427119) is 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol.
What is the SMILES notation for 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol?
The canonical SMILES for 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol is Oc1ccc(Oc2ccc(O)c(O)c2)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol?
The InChIKey is RDRVKOASYNGFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6,13-16H.
What are the key properties of 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol?
4-(3,4-dihydroxyphenoxy)benzene-1,3-diol has a molecular weight of 234.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenoxy)benzene-1,3-diol is sourced from PubChem (CID 19427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).