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

C26H22ClF3N4O4 — CID 57329160

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 57329160) has the molecular formula C26H22ClF3N4O4 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
• PubChem CID: 57329160
• Molecular Formula: C26H22ClF3N4O4
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
• SMILES: CCOCCOc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc2c1
• InChI: InChI=1S/C26H22ClF3N4O4/c1-2-36-11-12-37-19-8-9-20-23(14-19)31-15-32-24(20)38-18-6-3-16(4-7-18)33-25(35)34-17-5-10-22(27)21(13-17)26(28,29)30/h3-10,13-15H,2,11-12H2,1H3,(H2,33,34,35)
• InChIKey: UGICCWGHQZGNBY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea (CID 57329160) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea is CCOCCOc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc2c1.

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

The InChIKey is UGICCWGHQZGNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-2-36-11-12-37-19-8-9-20-23(14-19)31-15-32-24(20)38-18-6-3-16(4-7-18)33-25(35)34-17-5-10-22(27)21(13-17)26(28,29)30/h3-10,13-15H,2,11-12H2,1H3,(H2,33,34,35).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 546.93 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 57329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).