2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol

C23H30Cl2N2O10 — CID 25097346

About 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol (PubChem CID 25097346) has the molecular formula C23H30Cl2N2O10 and a molecular weight of 565.40 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol.

Molecular Properties

• Compound Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol
• PubChem CID: 25097346
• Molecular Formula: C23H30Cl2N2O10
• Molecular Weight: 565.40 g/mol
• Exact Mass: 564.13
• IUPAC Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol
• SMILES: CNCC(O)C(O)C(O)C(O)C(O)O.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4.C7H17NO6/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21;1-8-2-3(9)4(10)5(11)6(12)7(13)14/h1-7,19H,8-9H2,(H,20,21);3-14H,2H2,1H3
• InChIKey: IKZKPYDUYSMEBP-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 209.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.40
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol?

The IUPAC name of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol (CID 25097346) is 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol.

What is the SMILES notation for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol?

The canonical SMILES for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol is CNCC(O)C(O)C(O)C(O)C(O)O.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol?

The InChIKey is IKZKPYDUYSMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4.C7H17NO6/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21;1-8-2-3(9)4(10)5(11)6(12)7(13)14/h1-7,19H,8-9H2,(H,20,21);3-14H,2H2,1H3.

What are the key properties of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol?

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol has a molecular weight of 565.40 g/mol, XLogP of -0.13, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol is sourced from PubChem (CID 25097346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).