4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline

C40H38ClN6O4PS — CID 135266208

About 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline

4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline (PubChem CID 135266208) has the molecular formula C40H38ClN6O4PS and a molecular weight of 765.28 g/mol. Its IUPAC name is 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

• Compound Name: 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline
• PubChem CID: 135266208
• Molecular Formula: C40H38ClN6O4PS
• Molecular Weight: 765.28 g/mol
• Exact Mass: 764.21
• IUPAC Name: 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline
• SMILES: COP(Nc1ccc(N2CCN(c3cccc(-c4cnoc4-c4ccc(Cl)cc4)c3)CC2)cc1)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C40H38ClN6O4PS/c1-50-52(35-18-19-38(39(27-35)47(48)49)42-20-25-53-36-8-3-2-4-9-36)44-32-14-16-33(17-15-32)45-21-23-46(24-22-45)34-7-5-6-30(26-34)37-28-43-51-40(37)29-10-12-31(41)13-11-29/h2-19,26-28,42,44H,20-25H2,1H3
• InChIKey: VIYYWQOKCIAWKF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.28
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline?

The IUPAC name of 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline (CID 135266208) is 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline.

What is the SMILES notation for 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline?

The canonical SMILES for 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline is COP(Nc1ccc(N2CCN(c3cccc(-c4cnoc4-c4ccc(Cl)cc4)c3)CC2)cc1)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline?

The InChIKey is VIYYWQOKCIAWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClN6O4PS/c1-50-52(35-18-19-38(39(27-35)47(48)49)42-20-25-53-36-8-3-2-4-9-36)44-32-14-16-33(17-15-32)45-21-23-46(24-22-45)34-7-5-6-30(26-34)37-28-43-51-40(37)29-10-12-31(41)13-11-29/h2-19,26-28,42,44H,20-25H2,1H3.

What are the key properties of 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline?

4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 765.28 g/mol, XLogP of 9.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]anilino]-methoxyphosphanyl]-2-nitro-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 135266208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).