3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol

C29H28O5 — CID 163036372

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

3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol (PubChem CID 163036372) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
• PubChem CID: 163036372
• Molecular Formula: C29H28O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.19
• IUPAC Name: 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
• SMILES: COc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4O)ccc3O)cc2)c1
• InChI: InChI=1S/C29H28O5/c1-33-25-6-2-4-21(18-25)9-8-20-11-15-24(16-12-20)34-28-19-22(13-17-26(28)30)10-14-23-5-3-7-27(31)29(23)32/h2-7,11-13,15-19,30-32H,8-10,14H2,1H3
• InChIKey: KMUYTJGNZJFKRW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol (CID 163036372) is 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol.

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

The canonical SMILES for 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol is COc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4O)ccc3O)cc2)c1.

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

The InChIKey is KMUYTJGNZJFKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-33-25-6-2-4-21(18-25)9-8-20-11-15-24(16-12-20)34-28-19-22(13-17-26(28)30)10-14-23-5-3-7-27(31)29(23)32/h2-7,11-13,15-19,30-32H,8-10,14H2,1H3.

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

3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol has a molecular weight of 456.54 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 163036372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).