1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea

C34H31F3N4O3 — CID 4590923

About 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4590923) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 4590923
• Molecular Formula: C34H31F3N4O3
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.23
• IUPAC Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCOc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C34H31F3N4O3/c1-3-44-28-18-16-27(17-19-28)41-31(39-30-15-8-7-14-29(30)32(41)42)23(2)40(21-20-24-10-5-4-6-11-24)33(43)38-26-13-9-12-25(22-26)34(35,36)37/h4-19,22-23H,3,20-21H2,1-2H3,(H,38,43)
• InChIKey: PEJORRVAMCHNNJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4590923) is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea is CCOc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is PEJORRVAMCHNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c1-3-44-28-18-16-27(17-19-28)41-31(39-30-15-8-7-14-29(30)32(41)42)23(2)40(21-20-24-10-5-4-6-11-24)33(43)38-26-13-9-12-25(22-26)34(35,36)37/h4-19,22-23H,3,20-21H2,1-2H3,(H,38,43).

What are the key properties of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 600.64 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4590923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).