4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate

C50H51Cl5N6O6 — CID 160689939

About 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate

4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate (PubChem CID 160689939) has the molecular formula C50H51Cl5N6O6 and a molecular weight of 1009.26 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate.

Molecular Properties

• Compound Name: 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate
• PubChem CID: 160689939
• Molecular Formula: C50H51Cl5N6O6
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1006.23
• IUPAC Name: 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate
• SMILES: COC(=O)c1cccc(N2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1.COC(=O)c1cccc(N2CCNCC2)c1.ClCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C25H25Cl2N3O3.C13H10Cl3NO.C12H16N2O2/c1-32-25(31)17-4-2-5-18(14-17)30-12-10-29(11-13-30)15-19-23(28-33-24(19)16-8-9-16)22-20(26)6-3-7-21(22)27;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16;1-16-12(15)10-3-2-4-11(9-10)14-7-5-13-6-8-14/h2-7,14,16H,8-13,15H2,1H3;1-3,7H,4-6H2;2-4,9,13H,5-8H2,1H3
• InChIKey: RPGTZVIEZCKXRW-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 126.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate?

The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate (CID 160689939) is 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate.

What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate?

The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate is COC(=O)c1cccc(N2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1.COC(=O)c1cccc(N2CCNCC2)c1.ClCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate?

The InChIKey is RPGTZVIEZCKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3.C13H10Cl3NO.C12H16N2O2/c1-32-25(31)17-4-2-5-18(14-17)30-12-10-29(11-13-30)15-19-23(28-33-24(19)16-8-9-16)22-20(26)6-3-7-21(22)27;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16;1-16-12(15)10-3-2-4-11(9-10)14-7-5-13-6-8-14/h2-7,14,16H,8-13,15H2,1H3;1-3,7H,4-6H2;2-4,9,13H,5-8H2,1H3.

What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate?

4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate has a molecular weight of 1009.26 g/mol, XLogP of 11.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate is sourced from PubChem (CID 160689939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).