2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate

C29H34Cl2N2O5 — CID 23352681

About 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate

2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate (PubChem CID 23352681) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate.

Molecular Properties

• Compound Name: 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate
• PubChem CID: 23352681
• Molecular Formula: C29H34Cl2N2O5
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCC(=O)OCCOc2ccc(OCc3ccccc3)cc2)cc1Cl
• InChI: InChI=1S/C29H34Cl2N2O5/c30-25-17-22(18-26(31)29(25)32)27(34)19-33-14-6-2-5-9-28(35)37-16-15-36-23-10-12-24(13-11-23)38-20-21-7-3-1-4-8-21/h1,3-4,7-8,10-13,17-18,27,33-34H,2,5-6,9,14-16,19-20,32H2
• InChIKey: RIFRBNDJRPBCRF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate?

The IUPAC name of 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate (CID 23352681) is 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate.

What is the SMILES notation for 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate?

The canonical SMILES for 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate is Nc1c(Cl)cc(C(O)CNCCCCCC(=O)OCCOc2ccc(OCc3ccccc3)cc2)cc1Cl.

What is the InChIKey of 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate?

The InChIKey is RIFRBNDJRPBCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c30-25-17-22(18-26(31)29(25)32)27(34)19-33-14-6-2-5-9-28(35)37-16-15-36-23-10-12-24(13-11-23)38-20-21-7-3-1-4-8-21/h1,3-4,7-8,10-13,17-18,27,33-34H,2,5-6,9,14-16,19-20,32H2.

What are the key properties of 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate?

2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate has a molecular weight of 561.51 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate is sourced from PubChem (CID 23352681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).