2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C34H34N2O5 — CID 59111601

About 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 59111601) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 59111601
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CC(C)=CCC/C(C)=C/COc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1
• InChI: InChI=1S/C34H34N2O5/c1-23(2)7-6-8-24(3)17-18-40-28-14-12-27-21-29(15-13-26(27)20-28)41-33-16-11-25(22-35-33)19-32(37)36-31-10-5-4-9-30(31)34(38)39/h4-5,7,9-17,20-22H,6,8,18-19H2,1-3H3,(H,36,37)(H,38,39)/b24-17+
• InChIKey: NNILRCINJYGXNM-JJIBRWJFSA-N
• XLogP: 7.98
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 59111601) is 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is CC(C)=CCC/C(C)=C/COc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1.

What is the InChIKey of 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is NNILRCINJYGXNM-JJIBRWJFSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-23(2)7-6-8-24(3)17-18-40-28-14-12-27-21-29(15-13-26(27)20-28)41-33-16-11-25(22-35-33)19-32(37)36-31-10-5-4-9-30(31)34(38)39/h4-5,7,9-17,20-22H,6,8,18-19H2,1-3H3,(H,36,37)(H,38,39)/b24-17+.

What are the key properties of 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 550.66 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).