6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate

C28H32Cl2N2O4 — CID 158221563

About 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate

6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate (PubChem CID 158221563) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate.

Molecular Properties

• Compound Name: 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate
• PubChem CID: 158221563
• Molecular Formula: C28H32Cl2N2O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.17
• IUPAC Name: 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCCOC(=O)COc2ccccc2-c2ccccc2)cc1Cl
• InChI: InChI=1S/C28H32Cl2N2O4/c29-23-16-21(17-24(30)28(23)31)25(33)18-32-14-8-1-2-9-15-35-27(34)19-36-26-13-7-6-12-22(26)20-10-4-3-5-11-20/h3-7,10-13,16-17,25,32-33H,1-2,8-9,14-15,18-19,31H2
• InChIKey: GDHOHYRUMQFHQU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate?

The IUPAC name of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate (CID 158221563) is 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate.

What is the SMILES notation for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate?

The canonical SMILES for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate is Nc1c(Cl)cc(C(O)CNCCCCCCOC(=O)COc2ccccc2-c2ccccc2)cc1Cl.

What is the InChIKey of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate?

The InChIKey is GDHOHYRUMQFHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c29-23-16-21(17-24(30)28(23)31)25(33)18-32-14-8-1-2-9-15-35-27(34)19-36-26-13-7-6-12-22(26)20-10-4-3-5-11-20/h3-7,10-13,16-17,25,32-33H,1-2,8-9,14-15,18-19,31H2.

What are the key properties of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate?

6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate has a molecular weight of 531.48 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate is sourced from PubChem (CID 158221563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).