2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide

C22H22Cl4N2O5 — CID 146366190

About 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide

2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide (PubChem CID 146366190) has the molecular formula C22H22Cl4N2O5 and a molecular weight of 536.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide
• PubChem CID: 146366190
• Molecular Formula: C22H22Cl4N2O5
• Molecular Weight: 536.24 g/mol
• Exact Mass: 534.03
• IUPAC Name: 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(Cl)c1)NC[C@@H]1COC[C@@H]1CNC(=O)COc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H22Cl4N2O5/c23-17-3-1-15(5-19(17)25)32-11-21(29)27-7-13-9-31-10-14(13)8-28-22(30)12-33-16-2-4-18(24)20(26)6-16/h1-6,13-14H,7-12H2,(H,27,29)(H,28,30)/t13-,14+
• InChIKey: XFBYYJRJOUOWHC-OKILXGFUSA-N
• XLogP: 4.25
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.24
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide?

The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide (CID 146366190) is 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide?

The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide is O=C(COc1ccc(Cl)c(Cl)c1)NC[C@@H]1COC[C@@H]1CNC(=O)COc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide?

The InChIKey is XFBYYJRJOUOWHC-OKILXGFUSA-N. The full InChI is InChI=1S/C22H22Cl4N2O5/c23-17-3-1-15(5-19(17)25)32-11-21(29)27-7-13-9-31-10-14(13)8-28-22(30)12-33-16-2-4-18(24)20(26)6-16/h1-6,13-14H,7-12H2,(H,27,29)(H,28,30)/t13-,14+.

What are the key properties of 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide?

2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide has a molecular weight of 536.24 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide is sourced from PubChem (CID 146366190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).