1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea

C27H22N6O4 — CID 58931078

About 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea

1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea (PubChem CID 58931078) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea
• PubChem CID: 58931078
• Molecular Formula: C27H22N6O4
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.17
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nc5ccccc5[nH]4)cc3)ccnc2cc1OCCOC
• InChI: InChI=1S/C27H22N6O4/c1-28-23-15-19-22(16-25(23)36-14-13-35-2)29-12-11-24(19)37-18-9-7-17(8-10-18)30-27(34)33-26-31-20-5-3-4-6-21(20)32-26/h3-12,15-16H,13-14H2,2H3,(H3,30,31,32,33,34)
• InChIKey: QTPFQSPIUNTSIB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea (CID 58931078) is 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nc5ccccc5[nH]4)cc3)ccnc2cc1OCCOC.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea?

The InChIKey is QTPFQSPIUNTSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c1-28-23-15-19-22(16-25(23)36-14-13-35-2)29-12-11-24(19)37-18-9-7-17(8-10-18)30-27(34)33-26-31-20-5-3-4-6-21(20)32-26/h3-12,15-16H,13-14H2,2H3,(H3,30,31,32,33,34).

What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea?

1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea has a molecular weight of 494.51 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58931078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).