2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid

C24H28Cl2N2O8 — CID 23352581

About 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid

2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid (PubChem CID 23352581) has the molecular formula C24H28Cl2N2O8 and a molecular weight of 543.40 g/mol. Its IUPAC name is 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid
• PubChem CID: 23352581
• Molecular Formula: C24H28Cl2N2O8
• Molecular Weight: 543.40 g/mol
• Exact Mass: 542.12
• IUPAC Name: 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCOCCOC(=O)Cc2ccccc2)cc1Cl.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C20H24Cl2N2O4.C4H4O4/c21-16-11-15(12-17(22)20(16)23)18(25)13-24-6-7-27-8-9-28-19(26)10-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-5,11-12,18,24-25H,6-10,13,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: KCTOOOCZCUMNJM-WLHGVMLRSA-N
• XLogP: 2.71
• TPSA: 168.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid?

The IUPAC name of 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid (CID 23352581) is 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid.

What is the SMILES notation for 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid?

The canonical SMILES for 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid is Nc1c(Cl)cc(C(O)CNCCOCCOC(=O)Cc2ccccc2)cc1Cl.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid?

The InChIKey is KCTOOOCZCUMNJM-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4.C4H4O4/c21-16-11-15(12-17(22)20(16)23)18(25)13-24-6-7-27-8-9-28-19(26)10-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-5,11-12,18,24-25H,6-10,13,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid?

2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid has a molecular weight of 543.40 g/mol, XLogP of 2.71, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethoxy]ethyl 2-phenylacetate;(E)-but-2-enedioic acid is sourced from PubChem (CID 23352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).