1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

C26H22N4O6 — CID 89337862

About 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (PubChem CID 89337862) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 89337862
• Molecular Formula: C26H22N4O6
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.15
• IUPAC Name: 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCOO)c(C#N)cc34)cc2)cc1
• InChI: InChI=1S/C26H22N4O6/c1-33-20-6-2-18(3-7-20)29-26(31)30-19-4-8-21(9-5-19)36-24-10-11-28-23-15-25(34-12-13-35-32)17(16-27)14-22(23)24/h2-11,14-15,32H,12-13H2,1H3,(H2,29,30,31)
• InChIKey: VHTFQSGJLZCFQA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 134.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (CID 89337862) is 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCOO)c(C#N)cc34)cc2)cc1.

What is the InChIKey of 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The InChIKey is VHTFQSGJLZCFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-33-20-6-2-18(3-7-20)29-26(31)30-19-4-8-21(9-5-19)36-24-10-11-28-23-15-25(34-12-13-35-32)17(16-27)14-22(23)24/h2-11,14-15,32H,12-13H2,1H3,(H2,29,30,31).

What are the key properties of 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 486.48 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 89337862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).