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

C30H25ClO6 — CID 166823006

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

4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol (PubChem CID 166823006) has the molecular formula C30H25ClO6 and a molecular weight of 516.98 g/mol. Its IUPAC name is 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
• PubChem CID: 166823006
• Molecular Formula: C30H25ClO6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.13
• IUPAC Name: 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
• SMILES: COc1cc(OC)cc(C2c3cc(/C=C/c4cc(O)cc(O)c4Cl)ccc3OC2c2ccc(O)cc2)c1
• InChI: InChI=1S/C30H25ClO6/c1-35-23-13-20(14-24(16-23)36-2)28-25-11-17(3-5-19-12-22(33)15-26(34)29(19)31)4-10-27(25)37-30(28)18-6-8-21(32)9-7-18/h3-16,28,30,32-34H,1-2H3/b5-3+
• InChIKey: POJOOPXMYCXDSV-HWKANZROSA-N
• XLogP: 6.91
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol (CID 166823006) is 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol.

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

The canonical SMILES for 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol is COc1cc(OC)cc(C2c3cc(/C=C/c4cc(O)cc(O)c4Cl)ccc3OC2c2ccc(O)cc2)c1.

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

The InChIKey is POJOOPXMYCXDSV-HWKANZROSA-N. The full InChI is InChI=1S/C30H25ClO6/c1-35-23-13-20(14-24(16-23)36-2)28-25-11-17(3-5-19-12-22(33)15-26(34)29(19)31)4-10-27(25)37-30(28)18-6-8-21(32)9-7-18/h3-16,28,30,32-34H,1-2H3/b5-3+.

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

4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol has a molecular weight of 516.98 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 166823006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).