3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

C32H27Cl2FN4O2 — CID 42721067

About 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (PubChem CID 42721067) has the molecular formula C32H27Cl2FN4O2 and a molecular weight of 589.50 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
• PubChem CID: 42721067
• Molecular Formula: C32H27Cl2FN4O2
• Molecular Weight: 589.50 g/mol
• Exact Mass: 588.15
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C32H27Cl2FN4O2/c1-2-28(30-36-26-13-7-6-11-24(26)31(40)39(30)23-17-15-22(35)16-18-23)38(20-19-21-9-4-3-5-10-21)32(41)37-27-14-8-12-25(33)29(27)34/h3-18,28H,2,19-20H2,1H3,(H,37,41)
• InChIKey: QMCGKKWUGQDPIB-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The IUPAC name of 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (CID 42721067) is 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.

What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The InChIKey is QMCGKKWUGQDPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O2/c1-2-28(30-36-26-13-7-6-11-24(26)31(40)39(30)23-17-15-22(35)16-18-23)38(20-19-21-9-4-3-5-10-21)32(41)37-27-14-8-12-25(33)29(27)34/h3-18,28H,2,19-20H2,1H3,(H,37,41).

What are the key properties of 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea has a molecular weight of 589.50 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42721067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).