2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid

C30H32N2O5 — CID 57083680

About 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid

2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid (PubChem CID 57083680) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid
• PubChem CID: 57083680
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid
• SMILES: CC(Oc1cccc2c1CCCC2CCC(=O)ON=C(N)C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C30H32N2O5/c1-20(30(34)35)36-26-17-9-15-24-21(14-8-16-25(24)26)18-19-27(33)37-32-29(31)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,15,17,20-21,28H,8,14,16,18-19H2,1H3,(H2,31,32)(H,34,35)
• InChIKey: HIRZVIVBYYWAEW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid?

The IUPAC name of 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid (CID 57083680) is 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid?

The canonical SMILES for 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid is CC(Oc1cccc2c1CCCC2CCC(=O)ON=C(N)C(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid?

The InChIKey is HIRZVIVBYYWAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20(30(34)35)36-26-17-9-15-24-21(14-8-16-25(24)26)18-19-27(33)37-32-29(31)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,15,17,20-21,28H,8,14,16,18-19H2,1H3,(H2,31,32)(H,34,35).

What are the key properties of 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid?

2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid is sourced from PubChem (CID 57083680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).