3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

C28H28ClN3O3 — CID 1430972

About 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (PubChem CID 1430972) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• PubChem CID: 1430972
• Molecular Formula: C28H28ClN3O3
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.18
• IUPAC Name: 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3cccc(Cl)c3)cc2c1
• InChI: InChI=1S/C28H28ClN3O3/c1-3-35-25-10-11-26-21(16-25)15-22(27(33)31-26)18-32(13-12-20-7-4-6-19(2)14-20)28(34)30-24-9-5-8-23(29)17-24/h4-11,14-17H,3,12-13,18H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: HGUPIZHTTFKDBT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (CID 1430972) is 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3cccc(Cl)c3)cc2c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The InChIKey is HGUPIZHTTFKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-3-35-25-10-11-26-21(16-25)15-22(27(33)31-26)18-32(13-12-20-7-4-6-19(2)14-20)28(34)30-24-9-5-8-23(29)17-24/h4-11,14-17H,3,12-13,18H2,1-2H3,(H,30,34)(H,31,33).

What are the key properties of 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 490.00 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 1430972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).