4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C₂₈H₂₈Cl₂N₄O₂ — CID 15493504

About 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 15493504) has the molecular formula C₂₈H₂₈Cl₂N₄O₂ and a molecular weight of 523.46 g/mol. Its IUPAC name is 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• PubChem CID: 15493504
• Molecular Formula: C₂₈H₂₈Cl₂N₄O₂
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.16
• IUPAC Name: 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• SMILES: Oc1ccc(Cl)cc1CN(CCN(Cc1ccccn1)Cc1cc(Cl)ccc1O)Cc1ccccn1
• InChI: InChI=1S/C28H28Cl2N4O2/c29-23-7-9-27(35)21(15-23)17-33(19-25-5-1-3-11-31-25)13-14-34(20-26-6-2-4-12-32-26)18-22-16-24(30)8-10-28(22)36/h1-12,15-16,35-36H,13-14,17-20H2
• InChIKey: CROHBMRUSVGYMV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The IUPAC name of 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 15493504) is 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

What is the SMILES notation for 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The canonical SMILES for 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccc(Cl)cc1CN(CCN(Cc1ccccn1)Cc1cc(Cl)ccc1O)Cc1ccccn1.

What is the InChIKey of 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The InChIKey is CROHBMRUSVGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c29-23-7-9-27(35)21(15-23)17-33(19-25-5-1-3-11-31-25)13-14-34(20-26-6-2-4-12-32-26)18-22-16-24(30)8-10-28(22)36/h1-12,15-16,35-36H,13-14,17-20H2.

What are the key properties of 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 523.46 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 15493504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15493504 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.