1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C29H28F4N4O6 — CID 57329328

About 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 57329328) has the molecular formula C29H28F4N4O6 and a molecular weight of 604.56 g/mol. Its IUPAC name is 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 57329328
• Molecular Formula: C29H28F4N4O6
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.19
• IUPAC Name: 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: CCOCCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCOC
• InChI: InChI=1S/C29H28F4N4O6/c1-3-40-11-13-42-25-15-21-24(16-26(25)41-12-10-39-2)34-17-35-27(21)43-20-7-4-18(5-8-20)36-28(38)37-19-6-9-23(30)22(14-19)29(31,32)33/h4-9,14-17H,3,10-13H2,1-2H3,(H2,36,37,38)
• InChIKey: CDKCLGPOWASCIG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 57329328) is 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CCOCCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCOC.

What is the InChIKey of 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is CDKCLGPOWASCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O6/c1-3-40-11-13-42-25-15-21-24(16-26(25)41-12-10-39-2)34-17-35-27(21)43-20-7-4-18(5-8-20)36-28(38)37-19-6-9-23(30)22(14-19)29(31,32)33/h4-9,14-17H,3,10-13H2,1-2H3,(H2,36,37,38).

What are the key properties of 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 604.56 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57329328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).