4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol

C28H26O6 — CID 172871317

About 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol

4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol (PubChem CID 172871317) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
• PubChem CID: 172871317
• Molecular Formula: C28H26O6
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.17
• IUPAC Name: 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
• SMILES: Oc1ccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)c(O)cc3O)c(O)c2)cc1
• InChI: InChI=1S/C28H26O6/c29-22-11-7-18(8-12-22)4-5-20-9-13-27(25(32)15-20)34-28-16-21(24(31)17-26(28)33)10-6-19-2-1-3-23(30)14-19/h1-3,7-9,11-17,29-33H,4-6,10H2
• InChIKey: RZSOIEQDNIRARO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The IUPAC name of 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol (CID 172871317) is 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol.

What is the SMILES notation for 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The canonical SMILES for 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol is Oc1ccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)c(O)cc3O)c(O)c2)cc1.

What is the InChIKey of 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The InChIKey is RZSOIEQDNIRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c29-22-11-7-18(8-12-22)4-5-20-9-13-27(25(32)15-20)34-28-16-21(24(31)17-26(28)33)10-6-19-2-1-3-23(30)14-19/h1-3,7-9,11-17,29-33H,4-6,10H2.

What are the key properties of 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol has a molecular weight of 458.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 172871317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).