1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea

C25H23ClFN3O3 — CID 42816143

About 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea

1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 42816143) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea
• PubChem CID: 42816143
• Molecular Formula: C25H23ClFN3O3
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccccc1Cl)CC1CC(c2cccc(F)c2)=NO1
• InChI: InChI=1S/C25H23ClFN3O3/c1-32-24-12-5-4-11-22(24)28-25(31)30(15-18-7-2-3-10-21(18)26)16-20-14-23(29-33-20)17-8-6-9-19(27)13-17/h2-13,20H,14-16H2,1H3,(H,28,31)
• InChIKey: RYZNLQRCUUIDKN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea (CID 42816143) is 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N(Cc1ccccc1Cl)CC1CC(c2cccc(F)c2)=NO1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea?

The InChIKey is RYZNLQRCUUIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-32-24-12-5-4-11-22(24)28-25(31)30(15-18-7-2-3-10-21(18)26)16-20-14-23(29-33-20)17-8-6-9-19(27)13-17/h2-13,20H,14-16H2,1H3,(H,28,31).

What are the key properties of 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea?

1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 467.93 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 42816143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).