1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea

C22H22ClN3O4 — CID 54137033

About 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea

1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea (PubChem CID 54137033) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
• PubChem CID: 54137033
• Molecular Formula: C22H22ClN3O4
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.13
• IUPAC Name: 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(C=CC(C)N(O)C(N)=O)c1
• InChI: InChI=1S/C22H22ClN3O4/c1-14(26(28)22(24)27)6-7-16-4-3-5-19(12-16)29-13-20-15(2)30-21(25-20)17-8-10-18(23)11-9-17/h3-12,14,28H,13H2,1-2H3,(H2,24,27)
• InChIKey: NYLKYHPCLPTSGT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 101.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?

The IUPAC name of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea (CID 54137033) is 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea.

What is the SMILES notation for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?

The canonical SMILES for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea is Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(C=CC(C)N(O)C(N)=O)c1.

What is the InChIKey of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?

The InChIKey is NYLKYHPCLPTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14(26(28)22(24)27)6-7-16-4-3-5-19(12-16)29-13-20-15(2)30-21(25-20)17-8-10-18(23)11-9-17/h3-12,14,28H,13H2,1-2H3,(H2,24,27).

What are the key properties of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?

1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea has a molecular weight of 427.89 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea is sourced from PubChem (CID 54137033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).