2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid

C38H46N2O6 — CID 69360950

About 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid

2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid (PubChem CID 69360950) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
• PubChem CID: 69360950
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
• SMILES: CCCCc1oc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
• InChI: InChI=1S/C38H46N2O6/c1-4-7-15-34-35(31-26-28(18-21-33(31)46-34)37(42)39-32-14-11-10-13-30(32)38(43)44)36(41)27-16-19-29(20-17-27)45-25-12-24-40(22-8-5-2)23-9-6-3/h10-11,13-14,16-21,26H,4-9,12,15,22-25H2,1-3H3,(H,39,42)(H,43,44)
• InChIKey: BYCRNZNOJMHKAF-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid (CID 69360950) is 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid is CCCCc1oc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.

What is the InChIKey of 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid?

The InChIKey is BYCRNZNOJMHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-4-7-15-34-35(31-26-28(18-21-33(31)46-34)37(42)39-32-14-11-10-13-30(32)38(43)44)36(41)27-16-19-29(20-17-27)45-25-12-24-40(22-8-5-2)23-9-6-3/h10-11,13-14,16-21,26H,4-9,12,15,22-25H2,1-3H3,(H,39,42)(H,43,44).

What are the key properties of 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid?

2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid has a molecular weight of 626.79 g/mol, XLogP of 8.63, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 69360950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).