8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid

C26H30Cl2N2O3 — CID 57266153

About 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid (PubChem CID 57266153) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid.

Molecular Properties

• Compound Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid
• PubChem CID: 57266153
• Molecular Formula: C26H30Cl2N2O3
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.16
• IUPAC Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCC(CC(=O)O)c2cccc3ccccc23)cc1Cl
• InChI: InChI=1S/C26H30Cl2N2O3/c27-22-13-19(14-23(28)26(22)29)24(31)16-30-12-5-1-2-8-18(15-25(32)33)21-11-6-9-17-7-3-4-10-20(17)21/h3-4,6-7,9-11,13-14,18,24,30-31H,1-2,5,8,12,15-16,29H2,(H,32,33)
• InChIKey: WSFVANFALJVUJX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid?

The IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid (CID 57266153) is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid.

What is the SMILES notation for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid?

The canonical SMILES for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid is Nc1c(Cl)cc(C(O)CNCCCCCC(CC(=O)O)c2cccc3ccccc23)cc1Cl.

What is the InChIKey of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid?

The InChIKey is WSFVANFALJVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c27-22-13-19(14-23(28)26(22)29)24(31)16-30-12-5-1-2-8-18(15-25(32)33)21-11-6-9-17-7-3-4-10-20(17)21/h3-4,6-7,9-11,13-14,18,24,30-31H,1-2,5,8,12,15-16,29H2,(H,32,33).

What are the key properties of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid?

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid has a molecular weight of 489.44 g/mol, XLogP of 6.17, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid is sourced from PubChem (CID 57266153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).