2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide

C19H16Cl4N4O8 — CID 99641045

About 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide

2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide (PubChem CID 99641045) has the molecular formula C19H16Cl4N4O8 and a molecular weight of 570.17 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide
• PubChem CID: 99641045
• Molecular Formula: C19H16Cl4N4O8
• Molecular Weight: 570.17 g/mol
• Exact Mass: 567.97
• IUPAC Name: 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide
• SMILES: C[C@@H](CNC(=O)COc1c(Cl)cc(Cl)cc1[N+](=O)[O-])NC(=O)COc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H16Cl4N4O8/c1-9(25-17(29)8-35-19-13(23)3-11(21)5-15(19)27(32)33)6-24-16(28)7-34-18-12(22)2-10(20)4-14(18)26(30)31/h2-5,9H,6-8H2,1H3,(H,24,28)(H,25,29)/t9-/m0/s1
• InChIKey: VKUBMYUPHFHGCV-VIFPVBQESA-N
• XLogP: 4.20
• TPSA: 162.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide?

The IUPAC name of 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide (CID 99641045) is 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide.

What is the SMILES notation for 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide?

The canonical SMILES for 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide is C[C@@H](CNC(=O)COc1c(Cl)cc(Cl)cc1[N+](=O)[O-])NC(=O)COc1c(Cl)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide?

The InChIKey is VKUBMYUPHFHGCV-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16Cl4N4O8/c1-9(25-17(29)8-35-19-13(23)3-11(21)5-15(19)27(32)33)6-24-16(28)7-34-18-12(22)2-10(20)4-14(18)26(30)31/h2-5,9H,6-8H2,1H3,(H,24,28)(H,25,29)/t9-/m0/s1.

What are the key properties of 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide?

2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide has a molecular weight of 570.17 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide is sourced from PubChem (CID 99641045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).