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

C33H29F3N4O3 — CID 3943310

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

1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 3943310) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 3943310
• Molecular Formula: C33H29F3N4O3
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• IUPAC Name: 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CCOc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C33H29F3N4O3/c1-3-43-27-19-17-26(18-20-27)40-30(38-29-12-8-7-11-28(29)31(40)41)22(2)39(21-23-9-5-4-6-10-23)32(42)37-25-15-13-24(14-16-25)33(34,35)36/h4-20,22H,3,21H2,1-2H3,(H,37,42)
• InChIKey: DHXSMSPNTCDRRW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 3943310) is 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is CCOc1ccc(-n2c(C(C)N(Cc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.

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

The InChIKey is DHXSMSPNTCDRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-3-43-27-19-17-26(18-20-27)40-30(38-29-12-8-7-11-28(29)31(40)41)22(2)39(21-23-9-5-4-6-10-23)32(42)37-25-15-13-24(14-16-25)33(34,35)36/h4-20,22H,3,21H2,1-2H3,(H,37,42).

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

1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 586.61 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3943310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).