(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol

C28H22O6 — CID 68537642

IUPAC(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol
SMILESOc1ccc(/C=C2/c3c(O)cc(O)cc3C(c3ccc(O)cc3)C2c2cc(O)ccc2O)cc1
InChIInChI=1S/C28H22O6/c29-17-5-1-15(2-6-17)11-22-27-23(13-20(32)14-25(27)34)26(16-3-7-18(30)8-4-16)28(22)21-12-19(31)9-10-24(21)33/h1-14,26,28-34H/b22-11-
InChIKeyRQMRXXNARPCUFU-JJFYIABZSA-N
MW454.48 g/mol
LogP5.39
Rot. Bonds3

About (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol

(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol (PubChem CID 68537642) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol.

Molecular Properties

Compound Name(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol
PubChem CID68537642
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol
SMILESOc1ccc(/C=C2/c3c(O)cc(O)cc3C(c3ccc(O)cc3)C2c2cc(O)ccc2O)cc1
InChIInChI=1S/C28H22O6/c29-17-5-1-15(2-6-17)11-22-27-23(13-20(32)14-25(27)34)26(16-3-7-18(30)8-4-16)28(22)21-12-19(31)9-10-24(21)33/h1-14,26,28-34H/b22-11-
InChIKeyRQMRXXNARPCUFU-JJFYIABZSA-N
XLogP5.39
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.48
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol?
The IUPAC name of (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol (CID 68537642) is (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol.
What is the SMILES notation for (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol?
The canonical SMILES for (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol is Oc1ccc(/C=C2/c3c(O)cc(O)cc3C(c3ccc(O)cc3)C2c2cc(O)ccc2O)cc1.
What is the InChIKey of (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol?
The InChIKey is RQMRXXNARPCUFU-JJFYIABZSA-N. The full InChI is InChI=1S/C28H22O6/c29-17-5-1-15(2-6-17)11-22-27-23(13-20(32)14-25(27)34)26(16-3-7-18(30)8-4-16)28(22)21-12-19(31)9-10-24(21)33/h1-14,26,28-34H/b22-11-.
What are the key properties of (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol?
(3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol has a molecular weight of 454.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(2,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydroindene-4,6-diol is sourced from PubChem (CID 68537642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).