2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

C29H30Cl2N2O6 — CID 174660481

About 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (PubChem CID 174660481) has the molecular formula C29H30Cl2N2O6 and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
• PubChem CID: 174660481
• Molecular Formula: C29H30Cl2N2O6
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.15
• IUPAC Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
• SMILES: C=C(C)CNc1ccc(C(C)C(=O)O)cc1.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4.C13H17NO2/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;1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h1-7,19H,8-9H2,(H,20,21);4-7,10,14H,1,8H2,2-3H3,(H,15,16)
• InChIKey: OOBPTMHZDJTURY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?

The IUPAC name of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (CID 174660481) is 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.

What is the SMILES notation for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?

The canonical SMILES for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is C=C(C)CNc1ccc(C(C)C(=O)O)cc1.O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?

The InChIKey is OOBPTMHZDJTURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4.C13H17NO2/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;1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h1-7,19H,8-9H2,(H,20,21);4-7,10,14H,1,8H2,2-3H3,(H,15,16).

What are the key properties of 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid has a molecular weight of 573.47 g/mol, XLogP of 6.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is sourced from PubChem (CID 174660481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).