2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid

C32H44N2O7 — CID 71257105

About 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid

2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid (PubChem CID 71257105) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
• PubChem CID: 71257105
• Molecular Formula: C32H44N2O7
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.31
• IUPAC Name: 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCOCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C32H44N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-40-26-30(36)33-22-24-41-32(39)34-27-20-21-29(35)28(25-27)31(37)38/h3-4,6-7,9-10,12-13,15-16,20-21,25,35H,2,5,8,11,14,17-19,22-24,26H2,1H3,(H,33,36)(H,34,39)(H,37,38)
• InChIKey: VQONEVZZMTUGQO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid (CID 71257105) is 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid is CCC=CCC=CCC=CCC=CCC=CCCCCOCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The InChIKey is VQONEVZZMTUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-40-26-30(36)33-22-24-41-32(39)34-27-20-21-29(35)28(25-27)31(37)38/h3-4,6-7,9-10,12-13,15-16,20-21,25,35H,2,5,8,11,14,17-19,22-24,26H2,1H3,(H,33,36)(H,34,39)(H,37,38).

What are the key properties of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid has a molecular weight of 568.71 g/mol, XLogP of 6.69, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid is sourced from PubChem (CID 71257105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).