3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid

C35H49NO5 — CID 141051064

About 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid

3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid (PubChem CID 141051064) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid
• PubChem CID: 141051064
• Molecular Formula: C35H49NO5
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.36
• IUPAC Name: 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid
• SMILES: CCCCc1oc2ccc(C(=O)O)cc2c1C(=O)c1ccc(C(N)(CCCC)OC(C)(CCCC)CCCC)cc1
• InChI: InChI=1S/C35H49NO5/c1-6-10-14-30-31(28-24-26(33(38)39)17-20-29(28)40-30)32(37)25-15-18-27(19-16-25)35(36,23-13-9-4)41-34(5,21-11-7-2)22-12-8-3/h15-20,24H,6-14,21-23,36H2,1-5H3,(H,38,39)
• InChIKey: AADLIUUPCYGZBR-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 102.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid?

The IUPAC name of 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid (CID 141051064) is 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid.

What is the SMILES notation for 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid?

The canonical SMILES for 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid is CCCCc1oc2ccc(C(=O)O)cc2c1C(=O)c1ccc(C(N)(CCCC)OC(C)(CCCC)CCCC)cc1.

What is the InChIKey of 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid?

The InChIKey is AADLIUUPCYGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO5/c1-6-10-14-30-31(28-24-26(33(38)39)17-20-29(28)40-30)32(37)25-15-18-27(19-16-25)35(36,23-13-9-4)41-34(5,21-11-7-2)22-12-8-3/h15-20,24H,6-14,21-23,36H2,1-5H3,(H,38,39).

What are the key properties of 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid?

3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid has a molecular weight of 563.78 g/mol, XLogP of 9.16, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-amino-1-(5-methylnonan-5-yloxy)pentyl]benzoyl]-2-butyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 141051064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).