5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol

C28H22O7 — CID 131839304

IUPAC5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H22O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h1-14,25,28-34H/b2-1+
InChIKeyFWHOQVFPJLGNJO-OWOJBTEDSA-N
MW470.48 g/mol
LogP5.36
Rot. Bonds4

About 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol

5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol (PubChem CID 131839304) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
PubChem CID131839304
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H22O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h1-14,25,28-34H/b2-1+
InChIKeyFWHOQVFPJLGNJO-OWOJBTEDSA-N
XLogP5.36
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.48
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol (CID 131839304) is 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol is Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol?
The InChIKey is FWHOQVFPJLGNJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H22O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h1-14,25,28-34H/b2-1+.
What are the key properties of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol has a molecular weight of 470.48 g/mol, XLogP of 5.36, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 131839304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).