8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid

C25H32Cl2N2O7 — CID 67712689

About 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid (PubChem CID 67712689) has the molecular formula C25H32Cl2N2O7 and a molecular weight of 543.44 g/mol. Its IUPAC name is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid.

Molecular Properties

• Compound Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid
• PubChem CID: 67712689
• Molecular Formula: C25H32Cl2N2O7
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.16
• IUPAC Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCCC(Cc2ccccc2)C(=O)O)cc1Cl.O=C(O)C(=O)O
• InChI: InChI=1S/C23H30Cl2N2O3.C2H2O4/c24-19-13-18(14-20(25)22(19)26)21(28)15-27-11-7-2-1-6-10-17(23(29)30)12-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,13-14,17,21,27-28H,1-2,6-7,10-12,15,26H2,(H,29,30);(H,3,4)(H,5,6)
• InChIKey: FAFQVABPXCHDTC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid?

The IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid (CID 67712689) is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid.

What is the SMILES notation for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid?

The canonical SMILES for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid is Nc1c(Cl)cc(C(O)CNCCCCCCC(Cc2ccccc2)C(=O)O)cc1Cl.O=C(O)C(=O)O.

What is the InChIKey of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid?

The InChIKey is FAFQVABPXCHDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O3.C2H2O4/c24-19-13-18(14-20(25)22(19)26)21(28)15-27-11-7-2-1-6-10-17(23(29)30)12-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,13-14,17,21,27-28H,1-2,6-7,10-12,15,26H2,(H,29,30);(H,3,4)(H,5,6).

What are the key properties of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid?

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid has a molecular weight of 543.44 g/mol, XLogP of 4.25, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid is sourced from PubChem (CID 67712689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).