5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

C28H21ClO5 — CID 162402128

About 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 162402128) has the molecular formula C28H21ClO5 and a molecular weight of 472.92 g/mol. Its IUPAC name is 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• PubChem CID: 162402128
• Molecular Formula: C28H21ClO5
• Molecular Weight: 472.92 g/mol
• Exact Mass: 472.11
• IUPAC Name: 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES: Oc1ccc([C@@H]2Oc3cc(O)cc(/C=C/c4ccc(Cl)cc4)c3[C@H]2c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C28H21ClO5/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-28,30-33H/b4-1+/t27-,28+/m1/s1
• InChIKey: OJXQYTLZEVDMCW-YVYUXZJTSA-N
• XLogP: 6.60
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.92
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The IUPAC name of 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 162402128) is 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The canonical SMILES for 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is Oc1ccc([C@@H]2Oc3cc(O)cc(/C=C/c4ccc(Cl)cc4)c3[C@H]2c2cc(O)cc(O)c2)cc1.

What is the InChIKey of 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The InChIKey is OJXQYTLZEVDMCW-YVYUXZJTSA-N. The full InChI is InChI=1S/C28H21ClO5/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-28,30-33H/b4-1+/t27-,28+/m1/s1.

What are the key properties of 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 472.92 g/mol, XLogP of 6.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 162402128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).