2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid

C24H26N4O8 — CID 155090681

About 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid (PubChem CID 155090681) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 155090681
• Molecular Formula: C24H26N4O8
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid
• SMILES: CN1NC(c2nc3cc(OCc4ccc(OCCOCCOCC(=O)O)cn4)ccc3o2)C=CC1=O
• InChI: InChI=1S/C24H26N4O8/c1-28-22(29)7-5-19(27-28)24-26-20-12-17(4-6-21(20)36-24)35-14-16-2-3-18(13-25-16)34-11-10-32-8-9-33-15-23(30)31/h2-7,12-13,19,27H,8-11,14-15H2,1H3,(H,30,31)
• InChIKey: NALOTHDKWHYJFC-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 145.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid (CID 155090681) is 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid is CN1NC(c2nc3cc(OCc4ccc(OCCOCCOCC(=O)O)cn4)ccc3o2)C=CC1=O.

What is the InChIKey of 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid?

The InChIKey is NALOTHDKWHYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-28-22(29)7-5-19(27-28)24-26-20-12-17(4-6-21(20)36-24)35-14-16-2-3-18(13-25-16)34-11-10-32-8-9-33-15-23(30)31/h2-7,12-13,19,27H,8-11,14-15H2,1H3,(H,30,31).

What are the key properties of 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid has a molecular weight of 498.49 g/mol, XLogP of 1.87, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 155090681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).