3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

C28H24O6 — CID 68846116

IUPAC3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccccc1/C=C/c1cccc(O)c1O
InChIInChI=1S/2C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;15-12-6-2-1-4-10(12)8-9-11-5-3-7-13(16)14(11)17/h2*1-9,15-17H/b2-1+;9-8+
InChIKeyGDLJQTZGEYLTNP-NSDQYXPYSA-N
MW456.49 g/mol
LogP5.95
Rot. Bonds4

About 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (PubChem CID 68846116) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
PubChem CID68846116
Molecular FormulaC28H24O6
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccccc1/C=C/c1cccc(O)c1O
InChIInChI=1S/2C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;15-12-6-2-1-4-10(12)8-9-11-5-3-7-13(16)14(11)17/h2*1-9,15-17H/b2-1+;9-8+
InChIKeyGDLJQTZGEYLTNP-NSDQYXPYSA-N
XLogP5.95
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.49
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (CID 68846116) is 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccccc1/C=C/c1cccc(O)c1O.
What is the InChIKey of 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The InChIKey is GDLJQTZGEYLTNP-NSDQYXPYSA-N. The full InChI is InChI=1S/2C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;15-12-6-2-1-4-10(12)8-9-11-5-3-7-13(16)14(11)17/h2*1-9,15-17H/b2-1+;9-8+.
What are the key properties of 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol has a molecular weight of 456.49 g/mol, XLogP of 5.95, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 68846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).