[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid

C21H25BrClN2O5P — CID 10482168

About [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid

[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid (PubChem CID 10482168) has the molecular formula C21H25BrClN2O5P and a molecular weight of 531.77 g/mol. Its IUPAC name is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
• PubChem CID: 10482168
• Molecular Formula: C21H25BrClN2O5P
• Molecular Weight: 531.77 g/mol
• Exact Mass: 530.04
• IUPAC Name: [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
• SMILES: C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Br)cc1CP(=O)(O)O
• InChI: InChI=1S/C21H25BrClN2O5P/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H2,27,28,29)/t15-/m1/s1
• InChIKey: GRBJUYAIFVGFEO-OAHLLOKOSA-N
• XLogP: 3.89
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.77
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?

The IUPAC name of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid (CID 10482168) is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid.

What is the SMILES notation for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?

The canonical SMILES for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid is C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Br)cc1CP(=O)(O)O.

What is the InChIKey of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?

The InChIKey is GRBJUYAIFVGFEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25BrClN2O5P/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H2,27,28,29)/t15-/m1/s1.

What are the key properties of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?

[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid has a molecular weight of 531.77 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 10482168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).