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

C30H30F4N4O6 — CID 57329239

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

1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 57329239) has the molecular formula C30H30F4N4O6 and a molecular weight of 618.58 g/mol. Its IUPAC name is 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 57329239
• Molecular Formula: C30H30F4N4O6
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.21
• IUPAC Name: 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: CCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c2cc1OCCCOC
• InChI: InChI=1S/C30H30F4N4O6/c1-3-41-13-14-43-27-17-25-22(16-26(27)42-12-4-11-40-2)28(36-18-35-25)44-21-8-5-19(6-9-21)37-29(39)38-20-7-10-24(31)23(15-20)30(32,33)34/h5-10,15-18H,3-4,11-14H2,1-2H3,(H2,37,38,39)
• InChIKey: XYFRZPKZXCPSSH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	7.05
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-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 57329239) is 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c2cc1OCCCOC.

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

The InChIKey is XYFRZPKZXCPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O6/c1-3-41-13-14-43-27-17-25-22(16-26(27)42-12-4-11-40-2)28(36-18-35-25)44-21-8-5-19(6-9-21)37-29(39)38-20-7-10-24(31)23(15-20)30(32,33)34/h5-10,15-18H,3-4,11-14H2,1-2H3,(H2,37,38,39).

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

1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 618.58 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57329239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).