1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C25H25ClN4O5 — CID 90349736

About 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 90349736) has the molecular formula C25H25ClN4O5 and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 90349736
• Molecular Formula: C25H25ClN4O5
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: CCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
• InChI: InChI=1S/C25H25ClN4O5/c1-4-5-10-33-23-14-20-17(13-22(23)32-3)21(8-9-27-20)34-16-6-7-19(18(26)12-16)28-25(31)29-24-11-15(2)35-30-24/h6-9,11-14H,4-5,10H2,1-3H3,(H2,28,29,30,31)
• InChIKey: HRBIMGZTTRSORV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 107.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 90349736) is 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is CCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.

What is the InChIKey of 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is HRBIMGZTTRSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O5/c1-4-5-10-33-23-14-20-17(13-22(23)32-3)21(8-9-27-20)34-16-6-7-19(18(26)12-16)28-25(31)29-24-11-15(2)35-30-24/h6-9,11-14H,4-5,10H2,1-3H3,(H2,28,29,30,31).

What are the key properties of 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 496.95 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 90349736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).