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

C28H28Cl2N4O2 — CID 15493504

IUPAC4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CN(CCN(Cc1ccccn1)Cc1cc(Cl)ccc1O)Cc1ccccn1
InChIInChI=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
InChIKeyCROHBMRUSVGYMV-UHFFFAOYSA-N
MW523.46 g/mol
LogP5.90
Rot. Bonds11

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 Name4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID15493504
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name4-chloro-2-[[2-[(5-chloro-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CN(CCN(Cc1ccccn1)Cc1cc(Cl)ccc1O)Cc1ccccn1
InChIInChI=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
InChIKeyCROHBMRUSVGYMV-UHFFFAOYSA-N
XLogP5.90
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).